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STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS 期刊论文
MATERIALI IN TEHNOLOGIJE, 2022, 卷号: 56, 期号: 2, 页码: 149-157
Authors:  Liu, Jide;  Wang, Xue;  Du, Xaoming;  Xie, Ming;  Li, Jinguo;  Zhao, Shangqiang;  Zhou, Yizhou;  Zhang, Qiao;  Fang, Jiheng
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AgNi10 alloy  ab initio calculations  elastic anisotropy  thermodynamic properties  
Ab initio study of dynamical properties of U-Nb alloy melt* 期刊论文
CHINESE PHYSICS B, 2021, 卷号: 30, 期号: 12, 页码: 8
Authors:  Shi, Yong-Peng;  Liu, Ming-Feng;  Chen, Yun;  Mo, Wen-Lin;  Li, Dian-Zhong;  Fa, Tao;  Bai, Bin;  Wang, Xiao-Lin;  Chen, Xing-Qiu
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U-Nb alloy melt  dynamical properties  ab initio study  
Tailoring manganese coordination environment for a highly reversible zinc-manganese flow battery 期刊论文
JOURNAL OF POWER SOURCES, 2021, 卷号: 507, 页码: 8
Authors:  Yu, Xiao;  Song, Yuxi;  Tang, Ao
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Zinc-manganese flow battery  EDTA-Mn  Coordination chemistry  High reversible  Mn2+/Mn3+  
Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study 期刊论文
NUCLEAR MATERIALS AND ENERGY, 2021, 卷号: 26, 页码: 8
Authors:  Shi, Yongpeng;  Liu, Mingfeng;  Wang, Jiantao;  Ma, Hui;  Li, Ronghan;  Chen, Yun;  Mo, Wenlin;  Li, Dianzhong;  Bai, Bin;  Wang, Xiaolin;  Fa, Tao;  Chen, Xing-Qiu
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U-Nb liquid alloys at high temperatures  Localized Nb clusters  Ab initio molecular dynamics  
Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study 期刊论文
NUCLEAR MATERIALS AND ENERGY, 2021, 卷号: 26, 页码: 8
Authors:  Shi, Yongpeng;  Liu, Mingfeng;  Wang, Jiantao;  Ma, Hui;  Li, Ronghan;  Chen, Yun;  Mo, Wenlin;  Li, Dianzhong;  Bai, Bin;  Wang, Xiaolin;  Fa, Tao;  Chen, Xing-Qiu
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U-Nb liquid alloys at high temperatures  Localized Nb clusters  Ab initio molecular dynamics  
Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W) 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 188, 页码: 8
Authors:  Guo, San-Dong;  Zhu, Yu-Tong;  Mu, Wen-Qi;  Wang, Lei;  Chen, Xing-Qiu
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MA(2)Z(4) family  Piezoelectronics  2D materials  
Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 卷号: 846, 页码: 12
Authors:  Wang, Haiyan;  Gao, Xueyun;  Chen, Shuming;  Li, Yiming;  Wu, Zhongwang;  Ren, Huiping
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Cu precipitate  Aging experiment  Mixing energy  Interatomic potential  Molecular dynamics  
Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 卷号: 846, 页码: 12
Authors:  Wang, Haiyan;  Gao, Xueyun;  Chen, Shuming;  Li, Yiming;  Wu, Zhongwang;  Ren, Huiping
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Cu precipitate  Aging experiment  Mixing energy  Interatomic potential  Molecular dynamics  
First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 卷号: 45, 期号: 46, 页码: 25555-25566
Authors:  Xing, Weiwei;  Chen, Xing-Qiu;  Li, Xiaobing;  Ma, Yingche;  Chen, Bo;  Liu, Kui
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Hydrogen-vacancy interaction  fcc metals  Hydrogen clusters  Hydrogen molecule  Charge transfer  
Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering 期刊论文
ACTA MATERIALIA, 2020, 卷号: 184, 页码: 254-266
Authors:  Abadias, Gregory;  Li, Chen-Hui;  Belliard, Laurent;  Hu, Qing Miao;  Greneche, Nicolas;  Djemia, Philippe
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Nitrides  Thin films  Elastic constants  Point defects  Ab initio calculations