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An ab initio study of structural phase transitions of crystalline aluminium under ultrahigh pressures based on ensemble theory
Author: Ning, Bo-Yuan; Zhang, Li-Yuan
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111960
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A machine-learning interatomic potential to understand primary radiation damage of silicon
Author: Niu, Hongwei; Zhao, Junqing; Li, Huyang; Sun, Yi; Park, Jae Hyun; Jing, Yuhang; Li, Weiqi; Yang, Jianqun; Li, Xingji
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111970
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Strain effect on the defect formation and diffusion in Ti2AlC and Ti3AlC2: A first-principles study
Author: Wang, Changying; Ren, Cuilan; Guo, Yongliang; Wan, Zhilong; Qin, Sai; He, Xin; Huang, Wenjuan; Yin, Yaru; Huai, Ping
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111946
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A synergistic effect of NH3BH3 and H-2 on their pressurization metallization: An Ab initio molecular dynamics study
Author: Huang, Yao-Yao; Ji, Lin-Xiang; He, Zheng-Hua; Ji, Guang-Fu
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111972
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Effects of polybutylene terephthalate molecular weight and nanostructure size of copper surface on replication quality of nano-injection molding under practical condition: A molecular simulation study
Author: Jiao, Yuanqi; Ma, Wenshi
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111981
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Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn (I1_ xBrx)6: DFT-based study
Author: Xu, Ling; Zhang, Jun; Kang, Yunxin; Sun, Chengshuai; Wu, Qingyu; Zhang, Xiaoxiao; Chen, Mingyu; Wei, Guangfen; Wang, Pingjian; Lin, Zhonghai
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111961
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First-principles study of topological surface states and pressure induced phase transitions in a novel noncentrosymmetric superconductor PbTiSe2
Author: Song, Jiexi; Shi, Diwei; Qin, Yanqing; Chen, Xinyu; Li, Wenqiang; Qin, Pengbin; Ren, Rongrong; Wang, Yaocen; Bai, Xiaojun; Yang, Xiaoguang; Cao, Chongde
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111982
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Applied-strain-promoted oxidation of Nickel: Insights from ReaxFF molecular dynamic simulation
Author: Ma, Yingjie; Zhang, Di; Zheng, Peiru; Wu, Weikang; Li, Hui
Journal: COMPUTATIONAL MATERIALS SCIENCE. 2023; Vol. 218, Issue , pp. -. DOI: 10.1016/j.commatsci.2022.111992
