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A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 245, 页码: 7./通讯作者：Liu, Chenguang, Gao, Fei, Li, Yuhong
Authors:  Liu, Chenguang;  Gao, Rongrong;  Xia, Yue;  Xia, Xiaoyi;  Shi, Tan;  Peng Q(彭庆);  Gao, Fei;  Li, Yuhong
Favorite  |  View/Download：33/0  |  Submit date：2024/10/08
Weberite  Pyrochlore  First principles calculations  Physical properties  
Electronic signal for mechanical failure in two-dimensional g-SiC 期刊论文
SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2024, 卷号: 39, 期号: 6, 页码: 5./通讯作者：Shi, Tan, Peng, Qing
Authors:  Li, Jing;  Shi, Tan;  Lu, Chenyang;  Peng Q(彭庆)
Favorite  |  View/Download：130/0  |  Submit date：2024/05/27
instability  mechanical properties  electronic properties  two-dimensional SiC  first-principles calculations  mechanical failure  
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
Authors:  Peng Q(彭庆);  Yuan XZ(袁晓泽);  Zhao S(赵帅);  Chen, Xiao-Jia
Adobe PDF(4964Kb)  |  Favorite  |  View/Download：196/25  |  Submit date：2024/01/08
Mg-3(BixSb1-x)(2)  lattice thermal conductivity  first-principles calculations  
Hydrogen trapping in vanadium carbide alloyed with transition metals 期刊论文
NUCLEAR MATERIALS AND ENERGY, 2023, 卷号: 36, 页码: 11./通讯作者：Tang, Shuai, Peng, Qing
Authors:  Tang, Shuai;  Li, Linxian;  Yan, Haile;  Jin, Jianfeng;  Peng Q(彭庆);  Cai, Minghui;  Li, Jianping;  Liu, Zhenyu;  Wang, Guodong
Adobe PDF(7779Kb)  |  Favorite  |  View/Download：186/47  |  Submit date：2023/11/28
Hydrogen barrier coating  Vanadium carbide  First-principles calculations  Transition-metal alloying  
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./通讯作者：Peng, Q, Chen, XJ (corresponding author), Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China., Wen, XD (corresponding author), Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China.
Authors:  Peng Q(彭庆);  Yuan XZ(袁晓泽);  Zhao S(赵帅);  Zhou, Yuwei;  Wen, Xiaodong;  Chen, Xiaojia
Adobe PDF(3656Kb)  |  Favorite  |  View/Download：55/5  |  Submit date：2023/07/17
Crystal structure prediction  First -principles calculations  Mg-Bi-Sb alloy  Active learning strategy  Unitcell modeling  
Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 146, 页码: 61-71./通讯作者：Xin, Y
Authors:  Shi, Tan;  Qiu, Xi;  Zhou, Yundi;  Lyu, Sixin;  Li, Jing;  Sun, Dan;  Peng Q(彭庆);  Xin, Yong;  Lu, Chenyang
Adobe PDF(3586Kb)  |  Favorite  |  View/Download：127/20  |  Submit date：2023/06/15
Refractory high-entropy alloys  Small vacancy clusters  First-principles calculations  Defect energetics  Radiation defect evolution  
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 217, 页码: 7./通讯作者：Xiao, Pan
Authors:  Wang JD(王俊刁);  Shi RH(史荣豪);  Xiao P(肖攀)
Adobe PDF(4283Kb)  |  Favorite  |  View/Download：283/57  |  Submit date：2023/02/20
CdTe quantum dots  First-principles calculations  Strain-dependent energy gap  Loading modes  
Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion 期刊论文
ACTA MATERIALIA, 2022, 卷号: 229, 页码: 14./通讯作者：Peng, Qing, Lu, Chenyang
Authors:  Shi T;  Su ZX;  Li J;  Liu CG;  Yang JX;  He XF;  Yun D;  Peng Q(彭庆);  Lu CY
Adobe PDF(3151Kb)  |  Favorite  |  View/Download：319/123  |  Submit date：2022/07/18
Medium-entropy alloys  Point defect properties  First-principles calculations  Ion irradiation  Radiation resistance