Faculty Profiles - MATSUNAGA Katsuyuki

Papers - MATSUNAGA Katsuyuki

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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

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

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

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

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

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

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

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

Direct imaging of atomistic grain boundary migration Reviewed International coauthorship

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

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

Donor and acceptor-like self-doping by mechanically induced dislocations in bulk TiO<sub>2</sub> Reviewed International coauthorship International journal

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 SrTiO<sub>3</sub> 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

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Papers - MATSUNAGA Katsuyuki