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Modulation the reaction paths of oxygen removal by electronic effects for Fe5C2(100) surfaces 期刊论文
APPLIED SURFACE SCIENCE, 2023, 卷号: 640, 页码: 10
作者:  Gong, Huiyong;  Yuan XZ(袁晓泽);  Qing, Ming;  Liu, Jinjia;  Han, Xiao;  Wang, Hong;  Wen, XiaoDong;  Yang, Yong;  Li, Yongwang
Adobe PDF(9525Kb)  |  收藏  |  浏览/下载：82/1  |  提交时间：2023/10/16
Transition metals  Electronic effects  Oxygen removal  Electronegativity  Bonding analysis  
Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study 期刊论文
NANOMATERIALS, 2023, 卷号: 13, 期号: 22, 页码: 12
作者:  Peng, Qing;  Yuan, Xiaoze;  Zhao, Shuai;  Chen, Xiao-Jia
Adobe PDF(4964Kb)  |  收藏  |  浏览/下载：57/3  |  提交时间：2024/01/08
Mg-3(BixSb1-x)(2)  lattice thermal conductivity  first-principles calculations  
Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations 期刊论文
MATERIALS, 2023, 卷号: 16, 期号: 19, 页码: 15
作者:  Peng Q(彭庆);  Ma, Xinjie;  Yang, Xiaoyu;  Zhao, Shuai;  Yuan XZ(袁晓泽);  Chen, Xiaojia
Adobe PDF(3669Kb)  |  收藏  |  浏览/下载：75/0  |  提交时间：2023/11/13
thermoelectric materials  PBE-D3  vdW-DFq  first-principles calculation  Mg3Bi2-xSbx  
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260
作者:  Peng Q(彭庆);  Yuan XZ(袁晓泽);  Zhao S(赵帅);  Zhou, Yuwei;  Wen, Xiaodong;  Chen, Xiaojia
Adobe PDF(3656Kb)  |  收藏  |  浏览/下载：31/0  |  提交时间：2023/07/17
Crystal structure prediction  First -principles calculations  Mg-Bi-Sb alloy  Active learning strategy  Unitcell modeling  
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials 期刊论文
NPJ COMPUTATIONAL MATERIALS, 2023, 卷号: 9, 期号: 1, 页码: 9
作者:  Yuan, Xiaoze;  Zhou, Yuwei;  Peng Q(彭庆);  Yang, Yong;  Li, Yongwang;  Wen, Xiaodong
Adobe PDF(1127Kb)  |  收藏  |  浏览/下载：90/3  |  提交时间：2023/03/20
Elasticity of Mg3Bi2-xSbx 期刊论文
MATERIALS, 2022, 卷号: 15, 期号: 20, 页码: 12
作者:  Peng Q(彭庆);  Zhao,Shuai;  Yuan XZ(袁晓泽);  Chen,XiaoJia
Adobe PDF(2427Kb)  |  收藏  |  浏览/下载：128/28  |  提交时间：2022/11/21
thermoelectric materials  Mg3Bi2-xSbx  elasticity  first-principle calculation