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Atomistic insights into the influence of hydrogen on crack propagation in tungsten 期刊论文
FUSION ENGINEERING AND DESIGN, 2023, 卷号: 197, 页码: 11
Authors:  Shi, Jun;  Li, Bingchen;  Li, Lei;  Liu, Yifan;  Fan, Xinyue;  Peng Q(彭庆);  Liang, Linyun;  Jin, Shuo;  Lu, Guanghong
Adobe PDF(27292Kb)  |  Favorite  |  View/Download：116/3  |  Submit date：2023/12/11
Molecular dynamics simulation  Hydrogen  Crack propagation  Plasma-facing materials  Tungsten  
Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7) 期刊论文
MOLECULES, 2023, 卷号: 28, 期号: 20, 页码: 13
Authors:  Yin, JunQing;  Zhang, YanPing;  You, Yong;  Wang, ZhenHua;  Zhao, JianQiang;  Peng Q(彭庆)
Adobe PDF(5466Kb)  |  Favorite  |  View/Download：75/5  |  Submit date：2023/11/28
iron  Si(111)-(7x7)  iron-silicon interface  CO adsorption  density functional theory  
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
Authors:  Peng Q(彭庆);  Ma, Xinjie;  Yang, Xiaoyu;  Zhao, Shuai;  Yuan XZ(袁晓泽);  Chen, Xiaojia
Adobe PDF(3669Kb)  |  Favorite  |  View/Download：84/1  |  Submit date：2023/11/13
thermoelectric materials  PBE-D3  vdW-DFq  first-principles calculation  Mg3Bi2-xSbx  
The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study 期刊论文
MATERIALS, 2023, 卷号: 16, 期号: 12, 页码: 4296
Authors:  Yuan, Xiaoting;  Huang, Hai;  Zhong, Yinghui;  Cai, Bin;  Liu, Zhongxia;  Peng Q(彭庆)
Adobe PDF(8741Kb)  |  Favorite  |  View/Download：25/1  |  Submit date：2023/07/17
nickel-based alloys  hydrogen embrittlement  displacement cascades  hydrogen clusters  molecular dynamics