Faculty Profiles - MATSUNAGA Katsuyuki

Papers - MATSUNAGA Katsuyuki

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Nanoscale thermal transport at PbTe grain boundaries: a neural-network-potential molecular dynamics study Reviewed International journal Open Access

Fujii, S; Yokoi, T; Matsunaga, K

JOURNAL OF MATERIALS CHEMISTRY A 2026.2

Atomic-Scale Insights into Yttrium-Induced Grain Boundary Structure Modification in Al2O3 Reviewed International journal Open Access

Yan, JY; Yokoi, T; Nakano, Y; Kondo, S; Feng, B; Shibata, N; Matsunaga, K; Ikuhara, Y

ADVANCED SCIENCE 2025.12

Direct observation of substitutional and interstitial dopant diffusion in oxide grain boundary Reviewed International journal Open Access

Futazuka, T; Ishikawa, R; Yokoi, T; Matsunaga, K; Shibata, N; Ikuhara, Y

NATURE COMMUNICATIONS Vol. 16 ( 1 ) 2025.10

Direct imaging of atomistic grain boundary migration Reviewed

Wei, JK; Feng, B; Ishikawa, R; Yokoi, T; Matsunaga, K; Shibata, N; Ikuhara, Y

NATURE MATERIALS Vol. 20 ( 7 ) page： 951 - + 2021.7

Photoindentation: A New Route to Understanding Dislocation Behavior in Light Reviewed International coauthorship

Nakamura, A; Fang, XF; Matsubara, A; Tochigi, E; Oshima, Y; Saito, T; Yokoi, T; Ikuhara, Y; Matsunaga, K

NANO LETTERS Vol. 21 ( 5 ) page： 1962 - 1967 2021.3

Carrier-trapping induced reconstruction of partial-dislocation cores responsible for light-illumination controlled plasticity in an inorganic semiconductor Reviewed International journal Open Access

Matsunaga Katsuyuki, Hoshino Sena, Ukita Masaya, Oshima Yu, Yokoi Tatsuya, Nakamura Atsutomo

ACTA MATERIALIA Vol. 195 page： 645 - 653 2020.8

Extraordinary plasticity of an inorganic semiconductor in darkness Reviewed International journal Open Access

Oshima Yu, Nakamura Atsutomo, Matsunaga Katsuyuki

SCIENCE Vol. 360 ( 6390 ) page： 772 - 774 2018.5

Direct imaging of Pt single atoms adsorbed on TiO2(110) surfaces Reviewed

T.Y. Chang, Y. Tanaka, R. Ishikawa, K. Toyoura, K. Matsunaga, Y. Ikuhara, and N. Shibata

Nano Lett. Vol. 14 page： 134-138 2014

Periodic nanowire array at crystal interface Reviewed

A. Nakamura, T. Mizoguchi, K. Matsunaga, T. Yamamoto, N. Shibata, and Y. Ikuhara

ACS Nano Vol. 7 page： 6297-6302 2013

Application of neural-network potential based on trainable descriptor to crystallographically complex lattice defects in silicon Reviewed International journal Open Access

Uchida, M; Yokoi, T; Ogura, Y; Matsunaga, K

PHYSICAL REVIEW MATERIALS Vol. 9 ( 11 ) 2025.11

Room-temperature dislocation plasticity in ceramics: Methods, materials, and mechanisms Reviewed International coauthorship International journal

Frisch, A; Okafor, C; Preuss, O; Zhang, JW; Matsunaga, K; Nakamura, A; Lu, WJ; Fang, XF

JOURNAL OF THE AMERICAN CERAMIC SOCIETY Vol. 108 ( 9 ) 2025.9

Origin of reduced thermal conduction by native point defects in PbTe: Perturbed molecular dynamics with neural network potential Reviewed International journal

Yokoi, T; Fujii, S; Ogura, Y; Matsunaga, K

PHYSICAL REVIEW B Vol. 112 ( 2 ) 2025.7

Spectrophotometric analyses on electronic structures of glide dislocation cores in ZnS Reviewed

Ogura, Y; Mishina, K; Hoshino, S; Higuchi, K; Yokoi, T; Nakamura, A; Matsunaga, K

JOURNAL OF THE AMERICAN CERAMIC SOCIETY Vol. 108 ( 6 ) 2025.6

Phase Transition of MnN2 Associated with N2 Dimer Alignment under High Pressure and High Temperature Reviewed International journal

Asano, S; Niwa, K; Yokoi, T; Sasaki, T; Kawaguchi-Imada, S; Matsunaga, K; Hasegawa, M

INORGANIC CHEMISTRY Vol. 64 ( 22 ) page： 10700 - 10705 2025.5

Atomic and electronic structures of inversion domain boundary in MgO doped AlN Reviewed

Kato, D; Feng, B; Nishi, T; Noritake, Y; Hishida, T; Shibata, N; Matsunaga, K; Ikuhara, Y

ACTA MATERIALIA Vol. 281 2024.12

Artificial-neural-network descriptor enhancing accuracy of machine-learning interatomic potential and its application to lattice defects in Si Reviewed

Uchida, M; Yokoi, T; Ogura, Y; Matsunaga, K

PHYSICAL REVIEW MATERIALS Vol. 8 ( 10 ) 2024.10

Atomic-structure changes of 30° partial-dislocation cores due to excess carriers in GaP Reviewed

Hoshino, S; Oi, S; Ogura, Y; Yokoi, T; Li, Y; Nakamura, A; Matsunaga, K

PHYSICAL REVIEW MATERIALS Vol. 8 ( 9 ) 2024.9

Revealing Atomic Structure of Hybrid Octacalcium-Phosphate Derivative Reviewed

Susaki, N; Saito, T; Yokoi, T; Ogura, Y; Matsunaga, K

INORGANIC CHEMISTRY Vol. 63 ( 34 ) page： 15924 - 15930 2024.8

Element-selective structural visualization for the oxygen-induced surface of Nb(110) Reviewed

Yasui, Y; Matsunaga, K; Sagisaka, K; Sugimoto, Y

PHYSICAL REVIEW B Vol. 109 ( 19 ) 2024.5

The effect of room-temperature plastic deformation in darkness on the photoluminescence properties of ZnS Reviewed International journal

Ogura, Y; Nakamura, A; Kameyama, T; Kurokawa, Y; Tochigi, E; Shibata, N; Torimoto, T; Hoshino, S; Yokoi, T; Matsunaga, K

JOURNAL OF THE AMERICAN CERAMIC SOCIETY Vol. 107 ( 4 ) page： 2040 - 2047 2024.4

Bringing the photoplastic effect in ZnO to light: A photoindentation study on pyramidal slip Reviewed International coauthorship

Oguri, H; Li, Y; Tochigi, E; Fang, XF; Tanigaki, K; Ogura, Y; Matsunaga, K; Nakamura, A

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY Vol. 44 ( 2 ) page： 1301 - 1305 2024.2

Anharmonicity in grain boundary energy for Al: Thermodynamic integration with artificial-neural-network potential Reviewed International journal

Matsuura, M; Yokoi, T; Ogura, Y; Matsunaga, K

SCRIPTA MATERIALIA Vol. 236 2023.11

Strain-rate insensitive photoindentation pop-in behavior in ZnS single crystals at room temperature Reviewed International coauthorship Open Access

Y. Li, H. Oguri, A. Matsubara, E. Tochigi, X. Fang, Y. Ogura, K. Matsunaga, A. Nakamura

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 131 ( 10 ) page： 685 - 689 2023.10

Photoplastic effect in MgO single crystals Reviewed Open Access

Y. Ogura, Y. Tsuchiya, S. Hoshino, T. Yokoi, K. Matsunaga

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 131 ( 10 ) page： 628 - 631 2023.10

Direct observation of intrinsic core structure of a partial dislocation in ZnS Reviewed International coauthorship Open Access

B. Feng, S. Hoshino, B. Miao, J. Wei, Y. Ogura, A. Nakamura, E. Tochigi, K. Matsunaga, Y. Ikuhara, N. Shibata

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 131 ( 10 ) page： 659 - 664 2023.10

Grain boundary segregation of Y and Hf dopants in α-Al2O3: A Monte Carlo simulation with artificial-neural-network potential and DFT calculation Reviewed

T. Yokoi, A. Hamajima, Y. Ogura, K. Matsunaga

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 131 ( 10 ) page： 751 - 761 2023.10

Electronic and atomic structures of Shockley-partial dislocations in CdX (X = S, Se and Te) Reviewed Open Access

S. Hoshino, T. Yokoi, Y. Ogura, K. Matsunaga

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 131 ( 10 ) page： 613 - 620 2023.10

Frontiers in Ceramic Research Based on Materials Science of Crystal Defect Cores Invited Reviewed International journal Open Access

Matsunaga, K

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 131 ( 10 ) page： P101 - P104 2023.10

Shedding new light on the dislocation-mediated plasticity in wurtzite ZnO single crystals by photoindentation Reviewed International coauthorship International journal

Li, Y; Fang, XF; Tochigi, E; Oshima, Y; Hoshino, S; Tanaka, T; Oguri, H; Ogata, S; Ikuhara, Y; Matsunaga, K; Nakamura, A

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY Vol. 156 page： 206 - 216 2023.9

Grain-boundary thermodynamics with artificial-neural-network potential: Its ability to predict the atomic structures, energetics, and lattice vibrational properties for Al Reviewed International journal

Yokoi, T; Matsuura, M; Oshima, Y; Matsunaga, K

PHYSICAL REVIEW MATERIALS Vol. 7 ( 5 ) 2023.5

Atomic and electronic structure of grain boundaries in a-Al2O3: A combination of machine learning, first-principles calculation and electron microscopy Reviewed International journal

Yokoi, T; Hamajima, A; Wei, J; Feng, B; Oshima, Y; Matsunaga, K; Shibata, N; Ikuhara, Y

SCRIPTA MATERIALIA Vol. 229 2023.5

Atomic structures of grain boundaries for Si and Ge: A simulated annealing method with artificial-neural-network interatomic potentials (vol 173, 111114, 2023) Reviewed International journal Open Access

Yokoi, T; Oshima, Y; Matsunaga, K

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS Vol. 176 2023.5

Room-temperature plastic deformation modes of cubic ZnS crystals Reviewed International journal

Kitou, S; Oshima, Y; Nakamura, A; Matsunaga, K; Sawa, H

ACTA MATERIALIA Vol. 247 2023.4

Ca-vacancy effect on the stability of substitutional divalent cations in calcium-deficient hydroxyapatite Reviewed International journal

Saito Tatsushi, Ishikawa Yuto, Noda Yusuke, Yokoi Tatsuya, Oshima Yu, Nakamura Atsutomo, Matsunaga Katsuyuki

JOURNAL OF THE AMERICAN CERAMIC SOCIETY Vol. 106 ( 2 ) page： 1587 - 1596 2023.2

Atomic structures of grain boundaries for Si and Ge: A simulated annealing method with artificial-neural-network interatomic potentials

Yokoi, T; Kato, H; Oshima, Y; Matsunaga, K

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS Vol. 173 2023.2

DFT calculations of carrier-trapping effects on atomic structures of 30° partial dislocationcores in zincblende II-VI group zinc compounds Reviewed International journal

Hoshino, S; Oshima, Y; Yokoi, T; Nakamura, A; Matsunaga, K

PHYSICAL REVIEW MATERIALS Vol. 7 ( 1 ) 2023.1

Orthorhombic distortion-induced anatase-like optoelectronic properties of rutile TiO2 Reviewed International coauthorship Open Access

Chen Binjie, Kang Kungwan, Jeen Hyoungjeen, Zhang Yuqiao, Lin Jinghuang, Feng Bin, Ikuhara Yuichi, Hoshino Sena, Matsunaga Katsuyuki, Ohta Hiromichi

JOURNAL OF APPLIED PHYSICS Vol. 132 ( 18 ) 2022.11

Ceramic science of crystal defect cores Reviewed International journal Open Access

Matsunaga Katsuyuki, Yoshiya Masato, Shibata Naoya, Ohta Hiromichi, Mizoguchi Teruyasu

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 130 ( 8 ) page： 648 - 667 2022.8

Improved adhesion of TiN coatings on Al2O3-carbide composites by DFT calculations and experimental arc-PVD synthesis Reviewed International journal Open Access

Nishi Tomohiro, Moteki Jun, Kurahashi Toshiaki, Hishida Tomoko, Matsunaga Katsuyuki

JOURNAL OF THE AMERICAN CERAMIC SOCIETY Vol. 105 ( 7 ) page： 4859 - 4869 2022.7

Atomic structures and stability of finite-size extended interstitial defects in silicon: Large-scale molecular simulations with a neural-network potential Reviewed International journal Open Access

Ohbitsu Masato, Yokoi Tatsuya, Noda Yusuke, Kamiyama Eiji, Ushiro Takuto, Nagakura Hiroki, Sueoka Koji, Matsunaga Katsuyuki

SCRIPTA MATERIALIA Vol. 214 page： 114650 2022.6

First-Principles Analysis of the Oxide-Ion Conduction Mechanism in Si-Deficient Lanthanum Silicate Apatite Reviewed

Ogura Yusuke, Yokoi Tatsuya, Fujii Kotaro, Yashima Masatomo, Matsunaga Katsuyuki

JOURNAL OF PHYSICAL CHEMISTRY C Vol. 126 ( 13 ) page： 5805 - 5812 2022.4

Accurate prediction of grain boundary structures and energetics in CdTe: a machine-learning potential approach Reviewed International journal

Yokoi, T; Adachi, K; Iwase, S; Matsunaga, K

PHYSICAL CHEMISTRY CHEMICAL PHYSICS Vol. 24 ( 3 ) page： 1620 - 1629 2022.1

Effect of La vacancies on the oxide-ion conduction in lanthanum silicate apatites Reviewed International journal

Ogura, Y; Yokoi, T; Fujii, K; Yashima, M; Matsunaga, K

SOLID STATE IONICS Vol. 373 2021.12

Preferential Growth Mode of Large-Sized Vacancy Clusters in Silicon: A Neural-Network Potential and First-Principles Study Reviewed International journal

Ushiro, T; Yokoi, T; Noda, Y; Kamiyama, E; Ohbitsu, M; Nagakura, H; Sueoka, K; Matsunaga, K

JOURNAL OF PHYSICAL CHEMISTRY C Vol. 125 ( 48 ) page： 26869 - 26882 2021.12

First-principles based theoretical calculations of atomic structures of hydroxyapatite surfaces and their charge states in contact with aqueous solutions Reviewed Open Access

Saito, T; Yokoi, T; Nakamura, A; Matsunaga, K

RSC ADVANCES Vol. 11 ( 54 ) page： 34004 - 34014 2021.10

Segregation mechanism of arsenic dopants at grain boundaries in silicon Reviewed Open Access

Y. Ohno, T. Yokoi, Y. Shimizu, J. Ren, K. Inoue, Y. Nagai, K. Kutsukake, K. Fujiwara, A. Nakamura, K. Matsunaga and H. Yoshida

Sci. Tech. Adv. Mater. Vol. 1 page： 169 - 180 2021.10

Donor and acceptor-like self-doping by mechanically induced dislocations in bulk TiO2 Reviewed International coauthorship International journal Open Access

Muhammad, QK; Porz, L; Nakamura, A; Matsunaga, K; Rohnke, M; Janek, J; Rödel, J; Frömling, T

NANO ENERGY Vol. 85 2021.7

Conceptual Framework for Dislocation-Modified Conductivity in Oxide Ceramics Deconvoluting Mesoscopic Structure, Core, and Space Charge Exemplified for SrTiO3 Reviewed International coauthorship International journal

Porz, L; Frömling, T; Nakamura, A; Li, N; Maruyama, R; Matsunaga, K; Gao, P; Simons, H; Dietz, C; Rohnke, M; Janek, J; Rödel, J

ACS NANO Vol. 15 ( 6 ) page： 9355 - 9367 2021.6

Nitriding synthesis and structural change of phosphorus nitrides at high pressures Reviewed

Niwa, K; Iijima, Y; Ukita, M; Toda, R; Toyoura, K; Sasaki, T; Matsunaga, K; Gaida, NA; Hasegawa, M

JOURNAL OF RAMAN SPECTROSCOPY Vol. 52 ( 5 ) page： 1064 - 1072 2021.5

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics Reviewed International journal

Yokoi, T; Ikawa, K; Nakamura, A; Matsunaga, K

PHYSICAL CHEMISTRY CHEMICAL PHYSICS Vol. 23 ( 16 ) page： 10118 - 10129 2021.4

Switching the fracture toughness of single-crystal ZnS using light irradiation Reviewed Open Access

Zhu, TT; Ding, K; Oshima, Y; Amiri, A; Bruder, E; Stark, RW; Durst, K; Matsunaga, K; Nakamura, A; Fang, XF

APPLIED PHYSICS LETTERS Vol. 118 ( 15 ) 2021.4

Crystal and Electronic Structures of MoSi2-Type CrGe2 Synthesized under High Pressure Reviewed International journal

Sasaki, T; Kanie, K; Yokoi, T; Niwa, K; Gaida, NA; Matsunaga, K; Hasegawa, M

INORGANIC CHEMISTRY Vol. 60 ( 3 ) page： 1767 - 1772 2021.2

Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach Reviewed

Yokoi T., Kondo Y., Ikawa K., Nakamura A., Matsunaga K.

JOURNAL OF MATERIALS SCIENCE Vol. 56 ( 4 ) page： 3183 - 3196 2021.2

Crystal and Electronic Structures of MoSi2-Type CrGe2 Synthesized under High Pressure Invited Reviewed

T. Sasaki, K. Kanie, T. Yokoi, K. Niwa, N.A. Gaida, K. Matsunaga, M. Hasegawa

Inorganic Chemistry Vol. 60 ( 3 ) page： 1767 - 1772 2021.2

Segregation mechanism of arsenic dopants at grain boundaries in silicon Open Access

Ohno, Y; Yokoi, T; Shimizu, Y; Ren, J; Inoue, K; Nagai, Y; Kutsukake, K; Fujiwara, K; Nakamura, A; Matsunaga, K; Yoshida, H

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS-METHODS Vol. 1 ( 1 ) page： 169 - 180 2021.1

Advanced superhard composite materials with extremely improved mechanical strength by interfacial segregation of dilute dopants Reviewed International journal Open Access

Nishi, T; Matsunaga, K; Mitsuoka, T; Okimura, Y; Katsu, Y

SCIENTIFIC REPORTS Vol. 10 ( 1 ) 2020.12

First-principles analysis of oxide-ion conduction mechanism in neodymium silicate Reviewed

Ogura Yusuke, Yokoi Tatsuya, Toyoura Kazuaki, Matsunaga Katsuyuki

SOLID STATE IONICS Vol. 355 2020.11

Formation energies and site preference of substitutional divalent cations in carbonated apatite Reviewed

Saito Tatsushi, Yokoi Tatsuya, Nakamura Atsutomo, Matsunaga Katsuyuki

JOURNAL OF THE AMERICAN CERAMIC SOCIETY Vol. 103 ( 9 ) page： 5354 - 5364 2020.9

Room-temperature creep deformation of cubic ZnS crystals under controlled light conditions Reviewed International coauthorship Open Access

Oshima Yu, Nakamura Atsutomo, Lagerlof K. Peter D., Yokoi Tatsuya, Matsunaga Katsuyuki

ACTA MATERIALIA Vol. 195 page： 690 - 697 2020.8

Direct Measurement of Electronic Band Structures at Oxide Grain Boundaries Reviewed International journal

Wei Jiake, Ogawa Takafumi, Feng Bin, Yokoi Tatsuya, Ishikawa Ryo, Kuwabara Akihide, Matsunaga Katsuyuki, Shibata Naoya, Ikuhara Yuichi

NANO LETTERS Vol. 20 ( 4 ) page： 2530 - 2536 2020.4

Dependence of excess vibrational entropies on grain boundary structures in MgO: A first-principles lattice dynamics Reviewed International journal

Yokoi T., Arakawa Y., Ikawa K., Nakamura A., Matsunaga K.

PHYSICAL REVIEW MATERIALS Vol. 4 ( 2 ) 2020.2

Neural-network interatomic potential for grain boundary structures and their energetics in silicon Reviewed

Yokoi T., Noda Y., Nakamura A., Matsunaga K.

PHYSICAL REVIEW MATERIALS Vol. 4 ( 1 ) 2020.1

Controlled release of DNA from zinc and magnesium ion-doped hydroxyapatites Reviewed International journal

Kojima Chie, Watanabe Kenji, Murata Hidenobu, Nishio Yuki, Makiura Rie, Matsunaga Katsuyuki, Nakahira Atsushi

RESEARCH ON CHEMICAL INTERMEDIATES Vol. 45 ( 1 ) page： 23 - 32 2019.1

Theoretical Calculations of Characters and Stability of Glide Dislocations in Zinc Sulfide Reviewed Open Access

Ukita Masaya, Nagahara Ryota, Oshima Yu, Nakamura Atsutomo, Yokoi Tatsuya, Matsunaga Katsuyuki

MATERIALS TRANSACTIONS Vol. 60 ( 1 ) page： 99 - 104 2019

Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study Reviewed

Toyoura Kazuaki, Sakakibara Yusuke, Yokoi Tatsuya, Nakamura Atsutomo, Matsunaga Katsuyuki

JOURNAL OF MATERIALS CHEMISTRY A Vol. 6 ( 25 ) page： 12004 - 12011 2018.7

Interaction of sodium atoms with stacking faults in silicon with different Fermi levels Reviewed Open Access

Ohno Yutaka, Morito Haruhiko, Kutsukake Kentaro, Yonenaga Ichiro, Yokoi Tatsuya, Nakamura Atsutomo, Matsunaga Katsuyuki

APPLIED PHYSICS EXPRESS Vol. 11 ( 6 ) 2018.6

Structural analyses of sodium cations embedded within zeolitic nanocavities Reviewed Open Access

Yoshida Kaname, Toyoura Kazuaki, Matsunaga Katsuyuki, Nakahira Atsushi, Kurata Hiroki, Ikuhara Yumi H., Sasaki Yukichi

MICROPOROUS AND MESOPOROUS MATERIALS Vol. 259 page： 195 - 202 2018.3

Structure of the Basal Edge Dislocation in ZnO Reviewed Open Access

Nakamura Atsutomo, Tochigi Eita, Nagahara Ryota, Furushima Yuho, Oshima Yu, Ikuhara Yuichi, Yokoi Tatsuya, Matsunaga Katsuyuki

CRYSTALS Vol. 8 ( 3 ) 2018.3

< 100 > Dislocation at a {20} low-angle grain boundary in LiNbO3 Reviewed International journal

Furushima Yuho, Nakamura Atsutomo, Tochigi Eita, Ikuhara Yuichi, Toyoura Kazuaki, Matsunaga Katsuyuki

JOURNAL OF MATERIALS SCIENCE Vol. 53 ( 1 ) page： 333 - 344 2018.1

Electronic and atomic structures of edge and screw dislocations in rock salt structured ionic crystals Reviewed International journal

Ukita Masaya, Nakamura Atsutomo, Yokoi Tatsuya, Matsunaga Katsuyuki

PHILOSOPHICAL MAGAZINE Vol. 98 ( 24 ) page： 2189 - 2204 2018

<10-10> dislocation at a {2-1-10} low-angle grain boundary in LiNbO3 Reviewed

Y. Furushima, A. Nakamura, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga

J. Mater. Sci. Vol. 53 page： 333-344 2018

Room-Temperature Plastic Deformation of Strontium Titanate Crystals Grown from Different Chemical Compositions Reviewed Open Access

Nakamura Atsutomo, Yasufuku Kensuke, Furushima Yuho, Toyoura Kazuaki, Lagerlof K. Peter D., Matsunaga Katsuyuki

CRYSTALS Vol. 7 ( 11 ) 2017.11

Physical Origin of Unusual Anisotropic Motion of Columnar Oxygen Ions in Apatite-Type Fast Ionic Conductor of Lanthanum Silicate

Matsunaga, K; Imaizumi, K; Nakamura, A; Toyoura, K

JOURNAL OF PHYSICAL CHEMISTRY C Vol. 121 ( 38 ) page： 20621 - 20628 2017.9

Another origin of yield drop behavior in sapphire deformed via basal slip: Recombination of climb-dissociated partial dislocations Reviewed International coauthorship International journal

Nakamura Atsutomo, Matsunaga Katsuyuki, Tochigi Eita, Shibata Naoya, Ikuhara Yuichi, Lagerlof K. Peter D.

SCRIPTA MATERIALIA Vol. 138 page： 109 - 113 2017.9

Nonstoichiometric [012] dislocation in strontium titanate Reviewed

Furushima Yuho, Arakawa Yuki, Nakamura Atsutomo, Tochigi Eita, Matsunaga Katsuyuki

ACTA MATERIALIA Vol. 135 page： 103 - 111 2017.8

Cooperative oxide-ion conduction in apatite-type lanthanum germanate-A first principles study Reviewed Open Access

Imaizumi Kouta, Toyoura Kazuaki, Nakamura Atsutomo, Matsunaga Katsuyuki

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 125 ( 3 ) page： 105 - 111 2017.3

A First-Principles Study on Proton Conductivity of Acceptor-Doped Tin Pyrophosphate Reviewed International journal

Toyoura Kazuaki, Terasaka Junya, Nakamura Atsutomo, Matsunaga Katsuyuki

JOURNAL OF PHYSICAL CHEMISTRY C Vol. 121 ( 3 ) page： 1578 - 1584 2017.1

First-principles calculations on slip system activation in the rock salt structure: electronic origin of ductility in silver chloride Reviewed Open Access

Nakamura Atsutomo, Ukita Masaya, Shimoda Naofumi, Furushima Yuho, Toyoura Kazuaki, Matsunaga Katsuyuki

PHILOSOPHICAL MAGAZINE Vol. 97 ( 16 ) page： 1281 - 1310 2017

Physical origin of unusual anisotropic motion of columnar oxygen ions in apatite-type fast ionic conductor of lanthanum silicate Reviewed

K. Matsunaga, K. Imaizumi, A. Nakamura, K. Toyoura

J. Phys. Chem. C Vol. 121 page： 20621-20628 2017

Ionic conduction mechanisms of apatite-type lanthanum silicate and germanate from first principles Reviewed Open Access

K. Matsunaga

J. Ceram. Soc. Jpn Vol. 125 page： 670-676 2017

First-principles calculations on slip system activation in the rock salt structure: Electronic origin of ductility in silver chloride Reviewed Open Access

A. Nakamura, M. Ukita, N. Shimoda, Y. Furushima, K. Toyoura, K. Matsunaga

Philo. Mag. Vol. 97 page： 1281-1310 2017

Nonstoichiometric [012] dislocation in strontium titanate Reviewed

Y. Furushima, Y. Arakawa, A. Nakamura, E. Tochigi, and K. Matsunaga

Acta Mater. Vol. 135 page： 103-111 2017

Another origin of yield drop behavior in sapphire deformed via basal slip: Recombination of climb-dissociated partial dislocations Reviewed

A. Nakamura, K. Matsunaga, E. Tochigi, N. Shibata, Y. Ikuhara, and K.P.D. Lagerlöf

Scripta Mater. Vol. 138 page： 109-113 2017

Ionic conduction mechanisms of apatite-type lanthanum silicate and germanate from first principles Invited Reviewed International journal Open Access

Matsunaga, K

JOURNAL OF THE CERAMIC SOCIETY OF JAPAN Vol. 125 ( 9 ) page： 670 - 676 2017

Adsorption sites of single noble metal atoms on the rutile TiO2(110) surface influenced by different surface oxygen vacancies Reviewed

K. Matsunaga, T.Y. Chang, R. Ishikawa, Q. Dong, K. Toyoura, A. Nakamura, Y. Ikuhara, and N. Shibata

J. Phys. Condens. Matter Vol. 28 page： 175002(8 pages) 2016

Pressure-induced phase transition of calcite and aragonite: A first principles study Reviewed

M. Ukita, K. Toyoura, A. Nakamura, K. Matsunaga

J. Appl. Phys. Vol. 120 page： 142118(8 pages) 2016

Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO3 Reviewed Open Access

Y. Furushima, A. Nakamura, Eta Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga

J. Appl. Phys. Vol. 120 page： 1421007(10 pages) 2016

第一原理計算に基づいたアパタイト型酸素イオン伝導体の酸素イオン伝導機構解析

松永克志

セラミックデータベース Vol. 44 page： 67-70 2016

First-principles analysis of proton conduction mechanism in pyrochlore-structured lanthanum zirconate Reviewed

K. Toyoura, A. Nakamura, and K. Matsunaga

J. Phys. Chem. C Vol. 118 page： 064103 2015

Hydroxide-ion incorporation and conduction mechanisms in tin pyrophosphate, A first-principles study Reviewed

J. Terasaka, K. Toyoura, A. Nakamura, and K. Matsunaga

J. Mater. Chem. A Vol. 3 page： 11905-11911 2015

リン酸カルシウムのナノ構造と機能ー第一原理計算からのアプローチー Invited Reviewed

松永克志、豊浦和明、中村篤智

Phosphorus Letter ( 83 ) page： 26-34 2015

First-principles calculations of divalent substitution of Ca2+ in tricalcium phosphates Reviewed

K. Matsunaga, T. Kubota, K. Toyoura, and A. Nakamura

Acta Biomater. Vol. 23 page： 329-337 2015

Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped Hydroxyapatite Reviewed

S. Aryal, K. Matsunaga, W.Y. Ching

J. Mech. Behav. Biomed. Mater. Vol. 47 page： 135-146 2015

First-principles study on phase transition and ferroelectricity in pseudo-Ilmenite lithium niobate and tantalate Reviewed

K. Toyoura, M. Ohta, A. Nakamura, and K. Matsunaga

J. Appl. Phys. Vol. 118 page： 064103 2015

Strong Correlation in one-dimensional oxygen ion conduction of apatite-type lanthanum silicate Reviewed

K. Imaizumi, K. Toyoura, A. Nakamura, K. Matsunaga

J. Phys. Condens. Matt. Vol. 27 page： 365601 2015

First-principles analysis on proton diffusivity in La3NbO7 Reviewed

K. Kato, K. Toyoura, A. Nakamura, and K. Matsunaga

Solid State Ionics Vol. 262 page： 472-475 2014

Boundary dislocations at a low angle grain boundary including twist component in LiNbO3 Reviewed

A. Nakamura, Y. Furushima, E. Tochigi, Y. Ikuhara, K. Toyoura, and K. Matsunaga

AMTC Lett. Vol. 4 page： 20-21 2014

Proton incorporation and migration in monazite-structured oxides Reviewed

K. Toyoura, A. Nakamura, and K. Matsunaga

AMTC Lett. Vol. 4 page： 104-105 2014

A theoretical study of temperature dependence of vacancy formation at grain boundaries in non-doped a-alumina Reviewed

T. Ogawa, A. Kuwabara, C.A.J. Fisher, H. Moriwake, T. Matsudaira, K. Matsunaga, and S. Kitaoka

AMTC Lett. Vol. 4 page： 106-107 2014

First-principles studies of energetics of slip deformation in NaCl and AgCl Reviewed

N. Shimoda, Y. Furushima, K. Toyoura, A. Nakamura, and K. Matsunaga

AMTC Lett. Vol. 4 page： 128-129 2014

First-principles analyses of proton incorporation in calcium phosphate Reviewed

T. Sugimoto, K. Toyoura, A. Nakamura, and K. Matsunaga

AMTC Lett. Vol. 4 page： 126-127 2014

First-principles study on atomic structure and stability of ferroelectric domains in lithium niobate Reviewed

A. Goto, K. Toyoura, A. Nakamura, and K. Matsunaga

AMTC Lett. Vol. 4 page： 124-125 2014

Atomic sites and stability of Cs+ adsorbed within NaA zeolite Reviewed

K. Yoshida, K. Toyoura, K. Matsunaga, A. Nakahira, H. Kurata, Y. Ikuhara, and Y. Sasaki

AMTC Lett. Vol. 4 page： 172-173 2014

First-principles analysis on proton diffusivity in La3NbO7 Reviewed

K. Kato, K. Toyoura, A. Nakamura, and K. Matsunaga

Solid State Ionics Vol. 262 page： 472-475 2014

Stable sites and diffusion pathways of interstitial oxide ions in lanthanum germinate Reviewed

K. Imaizumi, K. Toyoura, A. Nakamura, and K. Matsunaga

Solid State Ionics Vol. 262 page： 512-516 2014

The effect of chemical potential on the thermodynamic stability of carbonate ions in hydroxyapatite Reviewed

T. Kubota, A. Nakamura, K. Toyoura, and K. Matsunaga

Acta Biomater. Vol. 10 page： 3716-3722 2014

Cytotoxicity of stoichiometric hydroxyapatites with different crystallite sizes Reviewed

K. Shitara, H. Murata, K. Watanabe, C. Kojima, Y. Sumida, A. Nakamura, A. Nakahira, I. Tanaka, and K. Matsunaga

J. Asian Ceram. Soc. Vol. 2 page： 64-67 2014

A density functional study of vacancy formation in grain boundaries of undoped a-alumina Reviewed

T. Ogawa, A. Kuwabara, C. A. J. Fisher, H. Moriwakea, K. Matsunaga, K. Tsuruta, S. Kitaoka

Acta Mater. Vol. 69 page： 365-371 2014

Existence of basal oxygen vacancies on the rutile TiO2(110) surface Reviewed

K. Matsunaga, Y. Tanaka, K. Toyoura, A. Nakamura, Y. Ikuhara, and N. Shibata

Phys. Rev. B Vol. 90 page： 195303(6 pages) 2014

Theoretical calculations of segregation behavior of zinc and magnesium at hydroxyapatite surface in contact with water Reviewed Open Access

M. Mori, K. Matsunaga, T. Kubota, A. Goto, K. Toyoura, A. Nakamura, and I. Tanaka

Mater. Trans. Vol. 54 page： 1262-1267 2013

Atomic sites and stability of Cs+ captured within zeolitic nanocavities Reviewed Open Access

K. Yoshida, K. Toyoura, K. Matsunaga, A. Nakahira, H. Kurata, Y.H. Ikuhara, and Y. Sasaki

Scientific Reports Vol. 3 page： 2457(5 pages) 2013

Proton conducting network in lanthanum orthophosphate Reviewed

K. Toyoura, N. Hatada, Y. Nose, I. Tanaka, K. Matsunaga, and T. Uda

J. Phys. Chem. C Vol. 116 page： 19117-19124 2012

Direct observation of the cleavage plane of sapphire by in-situ indentation TEM Reviewed Open Access

T. Sasaki, N. Shibata, K. Matsunaga, T. Yamamoto, and Y. Ikuhara

J. Ceram. Soc. Jpn Vol. 120 page： 473-477 2012

First-principles analysis of oxide-ion conduction mechanism in lanthanum silicate Reviewed

K. Matsunaga and K. Toyoura

J. Mater. Chem. Vol. 22 page： 7265-7273 2012

Alkali-metal adsorption and manipulation on hydroxylated TiO2(110) surface using atomic force microscopy Reviewed

A. Yurtsever, Y. Sugimoto, M. Abe, K. Matsunaga, I. Tanaka, S. Morita

Phys. Rev. B Vol. 84 page： 085413(7 pages) 2011

First principle pseudopotential calculation of electron energy loss near edge structure of lattice imperfections Reviewed

T. Mizoguchi, K. Matsunaga, E. Tochigi, Y. Ikuhara

Micron Vol. 43 page： 37-42 2011

Grain boundary character dependence of oxygen grain boundary diffusion in alpha-Al2O3 bicrystals Reviewed

T. Nakagawa, H. Nishimura, I. Sakaguchi, N. Shibata, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Scripta Mater. Vol. 65 page： 544-547 2011

Theoretical investigation on defect energetics in calcium phosphates under an aqueous solution environment

K. Matsunaga, H. Murata

AMTC Lett. Vol. 2 page： 152 2010

Local environment study of dopants in hydroxyapatite using XANES and first-principles calculations

H. Murata, K. Shitara, Y. Emi, K. Matsunaga, I. Tanaka, T. Mizoguchi, A. Nakahira

AMTC Lett. Vol. 2 page： 172 2010

Theoretical calculation of structure and stability of layered titanates as precursor of nanotubes

M. Mori, Y. Kumagai, K. Matsunaga, I. Tanaka

AMTC Lett. Vol. 2 page： 188 2010

Theoretical calculations of thermodynamic stability of ionic substitutions in hydroxyapatite under aqueous solution environment

K. Matsunaga, H. Murata, K. Shitara

J. Phys.: Condens. Matter Vol. 22 page： 384210 2010

転位構造制御によるサファイア中への導電性ナノ細線形成 Open Access

中村篤智、松永克志、山本剛久、幾原雄一

まてりあ Vol. 49 page： 310 2010

リン酸カルシウムにおける活性機能元素の計算設計

松永克志

セラミックデータブック Vol. 38 page： 79 2010

Theoretical defect energetics in calcium phosphate bioceramics

K. Matsunaga

J. Am. Ceram. Soc. Vol. 93 page： 1 2010

First-principles simulation of Al-terminated S13 pyramidal twin grain boundary in a-Al2O3

K. Nakamura, T. Mizoguchi, N. Shibata, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Philo. Mag. Lett. Vol. 90 page： 159 2010

Mechanism of incorporation of zinc in hydoroxyapatite

K. Matsunaga, H. Murata, T. Mizoguchi, A. Nakahira

Acta Biomater. Vol. 6 page： 2289 2010

Pourbaix diagrams of alkaline earth metal elements by combination of first principles calculations and thermochemical data

T. Suzuki, M. Mori, K. Matsunaga, I. Tanaka

J. Phys.: Condens. Matter Vol. 22 page： 384206 2010

First-principles calculations of Zn-K XANES in Ca-deficient hydroxyapatite

H. Murata, K. Shitara, I. Tanaka, A. Nakahira, T. Mizoguchi, K. Matsunaga

J. Phys.: Condens. Matter Vol. 22 page： 384213 2010

First-principles investigation of atomic structures and stability of proton-exchanged layered sodium titanate Open Access

M. Mori, Y. Kumagai, K. Matsunaga, I. Tanaka

Phys. Rev. B Vol. 79 page： 144117 2009

第一原理熱力学によるナノ機能元素の理論計算 Open Access

田中功、世古敦人、弓削是貴、小山幸典、大場史康、松永克志

まてりあ Vol. 48 page： 299 2009

第一原理計算に基づくセラミックスのナノ構造解析と設計指針：酸化スズを例に

田中功、世古敦人、東後篤史、大場史康、松永克志

セラミックス Vol. 44 page： 679 2009

金属イオン添加リン酸カルシウムの合成と微細構造

中平敦、松永克志

マテリアルインテグレーション Vol. 22 page： 65 2009

Sr substitution in bioactive calcium phosphates: A first-principles study

K. Matsunaga, H. Murata

J. Phys. Chem. B Vol. 113 page： 3584 2009

Formation energies of substitutional sodium and potassium in hydroxyapatite Open Access

K. Matsunaga, H. Murata

Vol. 50 page： 1041 2009

Interface structures of gold nanoparticles on TiO2 (110)

N. Shibata, A. Goto, K. Matsunaga, T. Mizoguchi, T. Yamamoto, Y. Ikuhara

Phys. Rev. Lett. Vol. 102 page： 136105 2009

27Al NMR chemical shifts in oxide crystals : A first-principles study

M. Choi, K. Matsunaga, F. Oba, I. Tanaka

J. Phys. Chem. C Vol. 113 page： 3869 2009

First principles calculations of advanced nitrides, oxides and alloys

I. Tanaka, A. Kuwabara, K. Yuge, A. Seko, F. Oba, and K. Matsunaga

Key Eng. Mater. Vol. 403 page： 73 2009

First-principles study of ion exchange with foreign cations in hydroxyapatite

K. Matsunaga

AMTC lett. Vol. 1 page： 184 2008

STEM imaging of Au nanoparticles on TiO2 surface

N. Shibata, A. Goto, K. Matsunaga, T. Mizoguchi, S.D. Findlay, T. Yamamoto, Y. Ikuhara

AMTC lett. Vol. 1 page： 14 2008

First principles calculation of CO and H2 adsorption on strained Pt surface Open Access

A. Kuwabara, Y. Saitoh, Y. Koyama, F. Oba, K. Matsunaga, I. Tanaka

Mater. Trans. Vol. 49 page： 2484 2008

First-principles investigation of R2O3(ZnO)3 (R=Al, Ga, and In) in homologous series of compounds

S. Yoshioka, K. Toyoura, F. Oba, A. Kuwabara, K. Matsunaga, I. Tanaka

J. Sol. Stat. Chem. Vol. 181 page： 137 2008

Effects of crystal structure on Co-L2,3 x-ray absorption near edge structure and electron-energy-loss near-edge structure of trivalent cobalt oxides

Y. Kumagai, H. Ikeno, F. Oba, K. Matsunaga, I. Tanaka

Phys. Rev. B Vol. 77 page： 155124 2008

Theoretical investigation of the defect formation mechanism relevant to nonstoichiometry in hydroxyapatite Open Access

K. Matsunaga

Phys. Rev. B Vol. 77 page： 104106 2008

First-principles study of substitutional magnesium and zinc in hydroxyapatite and octacalcium phosphate Open Access

K. Matsunaga

J. Chem. Phys. Vol. 128 page： 245101 2008

Isostructural phase transitions of tetragonal perovskite titanates under negative hydrostatic pressure

H. Moriwake, Y. Koyama, K. Matsunaga, T. Hirayama, I. Tanaka

J. Phys.: Condens. Matter Vol. 20 page： 345207 2008

Lattice dynamics and thermodynamical properties of silicon nitride polymorphs Open Access

A. Kuwabara, K. Matsunaga, I. Tanaka

Phys. Rev. B Vol. 78 page： 064104 2008

Theoretical trend of ion exchange ability with divalent cations in hydroxyapatite Open Access

K. Matsunaga, H. Inamori, and H. Murata

Phys. Rev. B Vol. 78 page： 094101 2008

ELNESと理論計算を組み合わせた結晶界面の原子・電子構造解析 Open Access

溝口照康，佐藤幸生，松永克志，山本剛久，幾原雄一

顕微鏡 Vol. 42 page： 122 2007

Yttrium doping effect on oxygen grain boundary diffusion in alpha-Al2O3

T. Nakagawa, I. Sakaguchi, N. Shibata, K. Matsunaga, T. Mizoguchi, T. Yamamoto, H. Haneda, Y. Ikuhara

Acta Mater. Vol. 55 page： 6627 2007

Theoretical tensile deformation of Σ13 pyramidal twin grain boundary in alumina

K. Nakamura, T. Mizoguchi, N. Shibata, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Key. Eng. Mater. Vol. 352 page： 21 2007

First-principles study of vacancy formation in hydroxyapatite

K. Matsunaga, A. Kuwabara

Phys. Rev. B Vol. 75 page： 014102 2007

Effect of alloying elements on the interfacial bonding strength and electric conductivity of carbon nano-fiber reinforced Cu matrix composites

S.B. Lee, K. Matsunaga, Y. Ikuhara, S.K. Lee

Mater. Sci. Eng. A Vol. 449-451 page： 778 2007

First-principles study of grain boundary sliding in a-Al2O3

K. Nakamura, T. Mizoguchi, N. Shibata, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Phys. Rev. B Vol. 75 page： 184109 2007

Structures and energetics of Ga2O3 polymorphs

S. Yoshioka, H. Hayashi, A. Kuwabara, F. Oba, K. Matsunaga, I. Tanaka

J. Phys.: Condens. Matter Vol. 19 page： 346211 2007

Theoretical study of Lu segregation in S13 Al2O3 grain boundary

K. Nakamura, N. Shibata, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Trans. Mater. Res. Soc. Jpn Vol. 31 page： 207 2006

金属/セラミックス界面 : 第一原理計算を用いたELNESおよび化学結合の解析 Open Access

7. 溝口照康、幾原雄一、佐々木健夫、田中真悟、香山正憲、松永克志，山本剛久

まてりあ Vol. 45 page： 871 2006

Chemical bonding, interface strength and oxygen K electron energy loss near edge structure of Cu/Al2O3 interface

T. Mozuguchi, T. Sasaki, S. Tanaka, K. Matsunaga, T. Yamamoto, M. Kohyama, Y. Ikuhara

Phys. Rev. B Vol. 74 page： 235408 2006

Oxygen diffusion along symmetric [0001] tilt grain boundaries in alpha-alumina

T. Nakagawa, I. Sakaguchi, K. Matsunaga, T. Yamamoto, H. Haneda, Y. Ikuhara

Key Eng. Mater. Vol. 317-318 page： 415 2006

First-principles study on incidence direction, individual site character and atomic projection dependences of ELNES for perovskite compounds

T. Mizoguchi, J.P. Buban, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Ultramicroscopy Vol. 106 page： 92 2006

Grain boundary strengthening in alumina by rare earth impurities

J.P. Buban, K. Matsunaga, J. Chen, N. Shibata, W.Y. Ching, T. Yamamoto, Y. Ikuhara

Science Vol. 311 page： 212 2006

Multiple dissociation of grain boundary dislocations in alumina ceramics

A. Nakamura, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Phil. Mag. Vol. 86 page： 4657 2006

Bonding nature of metal/oxide incoherent interfaces by first-principles calculations

K. Matsunaga, T. Sasaki, T. Mizoguchi, N. Shibata, T. Yamamoto, Y. Ikuhara

Phys. Rev. B Vol. 74 page： 125423 2006

ナノ構造デザイン、セラミックス固溶体（アルミナ）

松永克志

ナノマテリアル工学大系　第一巻ニューセラミックス・ガラス page： 680 2005

セラミックス破壊の微視的観察と原子論的メカニズム Open Access

松永克志、井誠一郎、岩本知広、山本剛久、幾原雄一

まてりあ Vol. 44 page： 302 2005

Control of point defects and grain boundaries in advanced materials Optical properties and diffusion induced by Li doping in ZnO

T. Nakagawa, I. Sakaguchi, K. Matsunaga, T. Yamamoto, H. Haneda, Y. Ikuhara

Nucl. Instr. And Meth. In Phys. Res. B Vol. 232 page： 343 2005

Sr vacancy segregation by heat treatment at SrTiO3 grain boundary

T. Mizoguchi, Y. Sato, J.P. Buban, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Appl. Phys. Lett. Vol. 87 page： 241920 2005

電子エネルギー損失スペクトルを用いたCu/Al2O3(0001)界面の局所化学結合状態解析 Open Access

佐々木健夫, 溝口照康、松永克志、田中真悟、山本剛久、香山正憲、幾原雄一

日本金属学会誌 Vol. 69 page： 86 2005

傾角66°の[001]対称傾角粒界を有するルチル型TiO2双結晶の粒界原子構造 Open Access

大野高裕、井誠一郎、柴田直哉、松永克志、幾原雄一、山本剛久

日本金属学会誌 Vol. 69 page： 1004 2005

TEM in situ observation of fracture behavior in ceramic materials

S. Ii, C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Appl. Surf. Sci. Vol. 241 page： 68 2005

HRTEM and EELS characterization of atomic and electronic structures in Cu/a-Al2O3 interfaces

T. Sasaki, T. Mizoguchi, K. Matsunaga, S. Tanaka, T. Yamamoto, M. Kohyama, Y. Ikuhara

Appl. Surf. Sci. Vol. 241 page： 87 2005

HRTEM study on grain boundary atomic structures related to the sliding behavior in alumina bicrystals

K. Matsunaga, H. Nishimura, S. Hanyu, H. Muto, T. Yamamoto, Y. Ikuhara

Appl. Surf. Sci. Vol. 241 page： 75 2005

Fabrication of Ti nanowires in sapphire single crystal

A. Nakamura, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Appl. Surf. Sci. Vol. 241 page： 38 2005

Direct evidence of dopant-enhanced grain-boundary sliding in yttria-stabilized zirconia bicrystals

A. Nakamura, N. Shibata, N. Morishige, K. Matsunaga, T. Yamamoto, Y. Ikuhara

J. Am. Ceram. Soc. Vol. 88 page： 938 2005

Oxygen diffusion blocking of single grain boundary in yttria-doped zirconia bicrystals

T. Nakagawa, I. Sakaguchi, N. Shibata, K. Matsunaga, T. Yamamoto, H. Haneda, Y. Ikuhara

J. Mater. Sci. Vol. 40 page： 3185 2005

Stress-induced facet coarsening in a S7{4510} symmetrical tilt grain boundary in an alumina bicrystal

S. Hanyu, H. Nishimura, K. Matsunaga, T. Yamamoto, Y. Ikuhara, A.M. Glaeser

J. Mater. Sci. Vol. 40 page： 3137 2005

Numerical analysis of solute segregation at S5 (310)/[001] symmetric tilt grain boundary in Y2O3-doped ZrO2

T. Oyama, M. Yoshiya, H. Matsubara, K. Matsunaga

Phys. Rev. B Vol. 71 page： 224105 2005

Chemical bonding states at copper/graphite interfaces with additional elements Open Access

K. Matsunaga, Y. Ikuhara, Y.C. Jung, S.S. Kim, S.K. Lee

J. Ceram. Soc. Jpn Vol. 113 page： 530 2005

Localized strain and atomic structures of symmetric tilt grain boundaries in Al2O3 bicrystals

T. Saito, T. Hirayama, K. Matsunaga, T. Yamamoto, Y. Ikuhara

J. Ceram. Soc. Jpn Vol. 113 page： 605 2005

転位配列制御によるナノ細線設計 Open Access

幾原雄一, 中村篤智, 松永克志, 山本剛久

応用物理 Vol. 73 page： 1087 2004

TEM in-situ straining experiments on crack propagation in brittle ceramics

K. Matsunaga, S. Ii, C. Iwamoto, T. Yamamoto, Y. Ikuhara

Proc. of 8th Asia-Pacific Conference on Electron microscopy page： 681 2004

Perturbated molecular dynamics for calculating thermal conductivity of zirconia

M. Yoshiya, A. Harada, M. Takeuchi, K. Matsunaga, H. Matsubara

Molecular Simulations Vol. 30 page： 953 2004

First-principles calculations of titanium dopants in alumina

K. Matsunaga, T. Mizoguchi, A. Nakamura, T. Yamamoto, Y. Ikuhara

Mater. Sci. Forum Vol. 475-479 page： 3095 2004

Theoretical and experimental Ti-K NEXAFS of various Ti-oxides

T. Mizoguchi, M. Sakurai, A. Nakamura, T. Sasaki, Y. Sato, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Mater. Sci. Forum Vol. 475-479 page： 3119 2004

Atomic and electronic structures of Cu/sapphire interfaces by HRTEM and EELS analyses

T. Sasaki, T. Mizoguchi, K. Matsunaga, S. Tanaka, T. Yamamoto, M. Kohyama, Y. Ikuhara

Mater. Sci. Forum Vol. 475-479 page： 3859 2004

In-situ observation of crack propagation in magnesium oxide ceramics

K. Matsunaga, S. Ii, C. Iwamoto, T. Yamamoto, Y. Ikuhara

Nanotechnology Vol. 15 page： S376 2004

In situ HRTEM observations of the formation of reaction phases from liquid Ag-Cu-Ti alloy and SiC, Si and C substrates

C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Nanotechnology Vol. 15 page： S398 2004

Identification of crack path of inter- and transgranular fracture in sintered silicon nitride by in situ TEM

S. Ii, C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara

J. Electron Microscopy Vol. 53 page： 121 2004

Formation of titanium-solute clusters in alumina: A first-principles study

K. Matsunaga, T. Mizoguchi, A. Nakamura, T. Yamamoto, Y. Ikuhara

Appl. Phys. Lett. Vol. 84 page： 4795 2004

Direct observation of intergranular crack surface in sintered silicon nitride

S. Ii, C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara, M. Yoshiya, P.F. Becker

Philos. Mag. Vol. 84 page： 2767 2004

High resolution microscopy study for [001] symmetric tilt boundary with a tilt angle of 66° in rutile-type TiO2 bicrystal Open Access

T. Ohno, S. Ii, N. Shibata, K. Matsunaga, Y. Ikuhara, T. Yamamoto

Mater. Trans. Vol. 45 page： 2117 2004

Non-linear current-voltage property across Σ5(210) symmetric tilt boundary in Nb-doped SrTiO3 bicrystal Open Access

M. Nishi, T. Tanaka, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Mater. Trans. Vol. 45 page： 2112 2004

Atomic and electronic structures of Ni/YSZ(111) interface

T. Sasaki, K. Matsunaga, H. Ohta, H. Hosono, T. Yamamoto, Y. Ikuhara

Mater. Trans. Vol. 45 page： 2137 2004

High temperature compression tests of alumina bicrystals

S. Hanyu, H. Nishimura, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Mater. Trans. Vol. 45 page： 2122 2004

Effects of dislocations on the oxygen ionic conduction in yttria-stabilized zirconia

K. Otsuka, K. Matsunaga, A. Nakamura, S. Ii, A. Kuwabara, T. Yamamoto, Y. Ikuhara

Mater. Trans. Vol. 45 page： 2042 2004

First-principles characterization of atomic structure of Al2O3(0001)/Cu nano-hetero interface Open Access

S. Tanaka, R. Yang, M. Kohyama, T. Sasaki, K. Matsunaga, Y. Ikuhara

Mater. Trans. Vol. 45 page： 1973 2004

Theoretical study of defect structures in pure and titanium-doped alumina

K. Matsunaga, A. Nakamura, T. Yamamoto, Y. Ikuhara

Solid State Ionics Vol. 172 page： 155 2004

Valence state of Ti in conductive nanowires in sapphire

T. Mizoguchi, M. Sakurai, A. Nakamura, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Phys. Rev. B Vol. 70 page： 153101 2004

Configuration control of dislocations in sapphire

A. Nakamura, K. P. D. Lagerlöf, K. Matsunaga, J. Tohma, T. Yamamoto, Y. Ikuhara

Acta Mater. Vol. 53 page： 455 2004

Grain boundary characters and sliding of [0001] symmetric tilt boundaries in alumina

K. Matsunaga, H. Nishimura, H. Muto, T. Yamamoto, Y. Ikuhara

Mat. Res. Soc. Symp. Proc. Vol. 778 page： 85 2003

Dopant effect on the high-temperature grain boundary sliding in alumina

H. Yoshida, K. Matsunaga, T. Yamamoto, Y. Ikuhara, T. Sakuma

Mater. Sci. Forum Vol. 447-448 page： 299 2003

High-resolution transmission-electron microscopy and computational analyses on atomic structures of [0001] symmetric tilt grain boundaries of Al2O3 with equivalent grain boundary planes

K. Matsunaga, H. Nishimura, T. Saito, T. Yamamoto, Y. Ikuhara

Philos. Mag. Vol. 83 page： 4071 2003

First-principles study of structures and energies of intrinsic vacancies in SrTiO3

T. Tanaka, K. Matsunaga, T. Yamamoto, Y. Ikuhara

Phys. Rev. B Vol. 68 page： 214102 2003

First-principles study of defect energetics in titanium-doped alumina

K. Matsunaga, A. Nakamura, T. Yamamoto, Y. Ikuhara

Phys. Rev. B Vol. 68 page： 214102 2003

Atomic and electric structures of Cu/alpha-Al2O3 interfaces prepared by pulsed-laser deposition

T. Sasaki, K. Matsunaga, H. Ohta, H. Hosono, T. Yamamoto, Y. Ikuhara

Sci. Tech. Adv. Mater. Vol. 4 page： 575 2003

Distribution and structures of nanopores in YSZ-TBC deposited by EB-PVD Open Access

Y.C. Jung, T. Sasaki, T. Tomimatsu, K. Matsunaga, T. Yamamoto, Y. Kagawa, Y. Ikuhara

Sci. Tech. Adv. Mater. Vol. 4 page： 571 2003

Grain boundary characters and structures in oxide ceramics

Y. Ikuhara, K. Matsunaga, T. Yamamoto, T. Sakuma

Key Eng. Mater. Vol. 247 page： 335 2003

First-principles calculations of intrinsic defects in Al2O3

K. Matsunaga, T. Tanaka, T. Yamamoto, Y. Ikuhara

Phys. Rev. B Vol. 68 page： 085110 2003

アルミナ双結晶の粒界構造と高温変形挙動 Open Access

西村仁志、松永克志、斎藤智浩、武藤浩行、山本剛久、幾原雄一

日本セラミックス協会学術論文誌 Vol. 111 page： 688 2003

HRTEMによるCu/a-Al2O3(0001)界面の原子構造解析

佐々木健夫、松永克志、太田裕道、細野秀雄、山本剛久、幾原雄一

材料 Vol. 52 page： 555 2003

Dislocation-enhanced ionic conductivity of yttria-stabilized zirconia

K. Otsuka, A. Nakamura, A. Kuwabara, T. Yamamoto, K. Matsunaga, Y. Ikuhara

Appl. Phys. Lett. Vol. 82 page： 877 2003

Direct measurements of grain boundary sliding in yttrium-doped alumina bicrystals

K. Matsunaga, H. Nishimura, H. Muto, T. Yamamoto, Y. Ikuhara

Appl. Phys. Lett. Vol. 82 page： 1179 2003

Dislocation structures of small angle and near S3 grain boundaries in alumina bicrystals

Y. Ikuhara, H. Nishimura, A. Nakamura, K. Matsunaga, T. Yamamoto, K.P.D. Lagerlöf

J. Am. Ceram. Soc. Vol. 86 page： 595 2003

Atomic structure and energy of S7 symmetrical tilt grain boundaries in alumina bicrystal

H. Nishimura, K. Matsunaga, T. Saito, T. Yamamoto, Y. Ikuhara

J. Am. Ceram. Soc. Vol. 86 page： 574 2003

Conductive nanowires in insulating ceramics

A. Nakamura, K. Matsunaga, J. Tohma, T. Yamamoto, Y. Ikuhara

Nature Materials Vol. 2 page： 453 2003

HRTEM and Orientation Relationship of Cu/Al2O3 Interface

T. Sasaki, K. Matsunaga, T. Yamamoto, H. Ohta, H. Hosono, Y. Ikuhara

Proc. of the International Conference on Designing of Interfacial Structures in Advanced Materials and their Joints page： 237 2002

Atomic structure and diffusion in amorphous Si-B-C-N by molecular dynamics simulation Open Access

K. Matsunaga, Y. Iwamoto, Y. Ikuhara

Mater. Trans. Vol. 43 page： 1506 2002

Molecular dynamics study of atomic structure and diffusion behavior in amorphous silicon nitride containing boron

K. Matsunaga, Y. Iwamoto

J. Am. Ceram. Soc. Vol. 84 page： 2213 2001

Crystallization behavior of amorphous Si-C-N ceramics derived from organometallic precurors

Y. Iwamoto, W. Volger, E. Kroke, R. Riedel, T. Saito, K. Matsunaga

J. Am. Ceram. Soc. Vol. 84 page： 2170 2001

非晶質構造の原子配列と結合状態

松永克志

シナジーセラミックス—機能共生の指針と材料創製— page： 236 2000

Computational modeling of ceramic microstructure by MC and MD methods

H. Matsubara, H. Nomura, A. Honda, K. Matsunaga

Ceramic Trans. Vol. 118 page： 97 2000

Atomistic computer simulations of amorphous silicon nitride based ceramics

K. Matsunaga, H. Matsubara

Ceramic Trans. Vol. 118 page： 57 2000

Valence band structure of ZnO (1010) surface by cluster calculation

K. Matsunaga, F. Oba, I. Tanaka, H. Adachi

J. Electroceramics Vol. 4 page： 69 2000

アルミナ系セラミックスの粒界ガラス相の分子動力学計算 Open Access

本多淳史、松永克志、松原秀彰

日本金属学会誌 Vol. 64 page： 1113 2000

Molecular orbital calculations of chemical bonding states of solute elements in amorphous silicon nitride ceramics

K. Matsunaga, Y. Iwamoto, H. Matsubara

J. Mater. Res. Vol. 15 page： 429 2000

Tersoff potential parameters for simulating cubic boron carbonitrides

K. Matsunaga, C. Fisher, H. Matsubara

Jpn. J. Appl. Phys. Vol. 39 page： L48 2000

Molecular orbital calculations on atomic structures of Si-based covalent amorphous ceramics

K. Matsunaga, H. Matsubara

Mater. Res. Soc. Proc. Vol. 538 page： 567 1999

Molecular dynamics study of atomic structures in amorphous Si-C-N ceramics Open Access

K. Matsunaga, Y. Iwamoto, C. Fisher, H. Matsubara

J. Ceram. Soc. Jpn Vol. 107 page： 1025 1999

Molecular orbital calculations on atomic structure and chemical bonding state in Si-N-C amorphous ceramics

K. Matsunaga, H. Matsubara, H. Yanagida

Proc. of 5th International Conference on Inorganic Membrane page： 660 1998

Synthesis of polymer-derived Si-N-C membranes for gas permeability

K. Matsunaga, H. Matsubara, S. Aoki, H. Nomura, H. Yanagida

Proc. of 5th International Conference on Inorganic Membrane page： 664 1998

Electronic mechanism of Ag-cluster formation in AgBr and AgI

K. Matsunaga, I. Tanaka, H. Adachi

J. Phys. Soc. Jpn Vol. 67 page： 2027 1998

DV-Xa法による酸化物のクラスター計算

田中功, 松永克志, 水野正隆, 大場史康, 足立裕彦

ニューセラミックス Vol. 10 page： 17 1997

Electronic states and chemical bondings of an interstitial cation in ionic compounds NaCl and AgCl

K. Matsunaga, I. Tanaka, H. Adachi

J. Phys. Soc. Jpn Vol. 65 page： 3582 1996

Electronic states of F-centers in alkali halide crystals

K. Matsunaga, N. Narita, I. Tanaka, H. Adachi

J. Phys. Soc. Jpn Vol. 65 page： 2564 1996

Effects of low energy dislocation structures on crack tip shielding in ionic crystals

K. Higashida, N. Narita, K. Matsunaga, R. Onodera

Phys. Stat. Sol.(a) Vol. 149 page： 429 1995

Interaction of a crack with crystal defects and their effect on crack extension

N. Narita, K. Matsunaga, K. Higashida, H. Adachi

Proc. of 10th International Conference on the Strength of Materials page： 403 1994

Crack tip shielding/antishielding by dislocations in ionic crystals

K. Higashida, M. Kamura, S. Minato, K. Matsunaga, N. Narita, R. Onodera

Proc. of 10th International Conference on the Strength of Materials page： 407 1994

Effect of dislocation activity on crack extension in ionic crystals

K. Higashida, N. Narita, K. Matsunaga

Mater. Sci. Eng. A Vol. 176 page： 147 1994

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