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Prediction of chemical short-range order in high-/medium-entropy alloys 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123
作者:  Cao PY(曹沛宇);  Wang J(王晶);  Jiang P(姜萍);  Wang YJ(王云江);  Yuan FP(袁福平);  Wu XL(武晓雷)
收藏  |  浏览/下载：143/0  |  提交时间：2023/10/10
Short-range order  High-entropy alloy  Microstructure  First-principles calculation  Gibbs free energy  Local electronic density of states  
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:  Tan, Yongkang;  Tao, Xiaoma;  Ouyang, Yifang;  Peng Q(彭庆)
收藏  |  浏览/下载：27/0  |  提交时间：2024/02/05
Irida-graphene  Hydrogen storage  Titanium decoration  First-principles calculation  
Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study 期刊论文
NANOMATERIALS, 2024, 卷号: 14, 期号: 1, 页码: 17
作者:  Peng Q(彭庆);  Ma, Xinjie;  Yang, Xiaoyu;  Yuan XZ(袁晓泽);  Chen, XiaoJia
收藏  |  浏览/下载：20/0  |  提交时间：2024/02/19
thermoelectric materials  PBE-D3  vdW-DFq  first-principles calculation  Mg3Bi2-vSbv  MatCloud  
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：51/1  |  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：72/0  |  提交时间：2023/11/13
thermoelectric materials  PBE-D3  vdW-DFq  first-principles calculation  Mg3Bi2-xSbx  
Hydrogen trapping in vanadium carbide alloyed with transition metals 期刊论文
NUCLEAR MATERIALS AND ENERGY, 2023, 卷号: 36, 页码: 11
作者:  Tang, Shuai;  Li, Linxian;  Yan, Haile;  Jin, Jianfeng;  Peng Q(彭庆);  Cai, Minghui;  Li, Jianping;  Liu, Zhenyu;  Wang, Guodong
Adobe PDF(7779Kb)  |  收藏  |  浏览/下载：51/0  |  提交时间：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
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  
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
作者:  Shi, Tan;  Qiu, Xi;  Zhou, Yundi;  Lyu, Sixin;  Li, Jing;  Sun, Dan;  彭庆, Qing;  Xin, Yong;  Lu, Chenyang
Adobe PDF(3586Kb)  |  收藏  |  浏览/下载：30/0  |  提交时间：2023/06/15
Refractory high-entropy alloys  Small vacancy clusters  First-principles calculations  Defect energetics  Radiation defect evolution  
Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study 期刊论文
CRYSTALS, 2023, 卷号: 13, 期号: 2, 页码: 224
作者:  Shen, Guichang;  Li, Linxian;  Tang, Shuai;  Jin, Jianfeng;  Chen, XiaoJia;  Peng Q(彭庆)
Adobe PDF(3455Kb)  |  收藏  |  浏览/下载：30/0  |  提交时间：2023/04/20
qhp C 60  stability  first principles  mechanical properties  
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
作者:  Wang JD(王俊刁);  Shi RH(史荣豪);  Xiao P(肖攀)
Adobe PDF(4283Kb)  |  收藏  |  浏览/下载：104/1  |  提交时间：2023/02/20
CdTe quantum dots  First-principles calculations  Strain-dependent energy gap  Loading modes