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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：14/0  |  Submit date：2024/10/08
Weberite  Pyrochlore  First principles calculations  Physical properties  
Enhanced fast inertial relaxation engine (FIRE) for multiscale simulations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 244, 页码: 12./通讯作者：Xiao, Pan
Authors:  Tang MJ(唐明健);  Shuang, Fei;  Xiao P(肖攀)
Favorite  |  View/Download：64/0  |  Submit date：2024/08/23
Multiscale structural relaxation  Fast inertial relaxation engine  Atomistic to continuum coupling  
Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 231, 页码: 12./通讯作者：Xie, Lu, Zhang, Yong
Authors:  Xie, Lu;  Wu, Guangda;  Liaw, Peter K.;  Wang, Wenrui;  Li, Dongyue;  Peng Q(彭庆);  Zhang, Jie;  Zhang, Yong
Favorite  |  View/Download：185/0  |  Submit date：2023/12/11
High-entropy alloy  Temperature gradient  Stress distribution  Cooling rate  
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：51/4  |  Submit date：2023/07/17
Crystal structure prediction  First -principles calculations  Mg-Bi-Sb alloy  Active learning strategy  Unitcell modeling  
Effects of oxidizers on the ignition and combustion characteristics of aluminum nanoparticles 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 223, 页码: 112116./通讯作者：Chu, QZ (corresponding author), Beijing Inst Technol, State Key Lab Explos Sci & Technol, 5 Zhongguancun South St, Beijing 100081, Peoples R China., Liao, LJ (corresponding author), Chinese Acad Sci, Inst Mech, Key Lab Mech Fluid Solid Coupling Syst, Beijing 100190, Peoples R China.
Authors:  Zhou, Yintao;  Shi, Baolu;  Chu, Qingzhao;  Liao LJ(廖丽涓)
Adobe PDF(8464Kb)  |  Favorite  |  View/Download：188/20  |  Submit date：2023/04/20
Aluminum nanoparticles  Oxidizer atmospheres  Ignition and combustion  Energy release  Reactive molecular dynamic simulation  
Emergent failure transition of pearlitic steel at extremely high strain rates 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 219, 页码: 13./通讯作者：Wang YJ, Dai LH
Authors:  Liang LW(梁伦伟);  Dai SC(戴仕诚);  Chen Y(陈艳);  Wang HY(汪海英);  Wang YJ(王云江);  Dai LH(戴兰宏)
Adobe PDF(20162Kb)  |  Favorite  |  View/Download：155/27  |  Submit date：2023/03/20
Pearlitic steels  Fracture  Crack  Dislocation nucleation  Molecular dynamics  
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：234/27  |  Submit date：2023/02/20
CdTe quantum dots  First-principles calculations  Strain-dependent energy gap  Loading modes  
Chemical ordering effect on the radiation resistance of a CoNiCrFeMn high-entropy alloy 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 214, 页码: 111764./通讯作者：Ogata, S (corresponding author), Osaka Univ, Dept Mech Sci & Bioengn, Osaka 5608531, Japan., Ogata, S (corresponding author), Kyoto Univ, Ctr Elements Strategy Initiat Struct Mat, Kyoto 6068501, Japan., Qing, P (corresponding author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
Authors:  Li, Yangen;  Du, Jun-Ping;  Yu, Peijun;  Li, Rui;  Shinzato, Shuhei;  Peng Q(彭庆);  Ogata, Shigenobu
Adobe PDF(15305Kb)  |  Favorite  |  View/Download：179/59  |  Submit date：2022/10/23
High-entropy alloy  Radiation resistance  Chemical short-range order  Defects  
The mechanical property and micro-mechanism of nanoparticle-contained graphene foam materials under uniaxial tension 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 206, 页码: 8./通讯作者：Wang, Chao, Chen, Shaohua
Authors:  Khan, Muhammad Bilal;  Wang C(王超);  Wang, Shuai;  Chen, Shaohua
Adobe PDF(6146Kb)  |  Favorite  |  View/Download：266/78  |  Submit date：2022/07/18
Nanoparticles  Graphene foam  Uniaixal tension  Mechanical property  Micro-mechanism  Coarse-grained molecular dynamics  
Aggregation of nanoparticles and their effect on mechanical properties of carbon nanotube networks 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 202, 页码: 8./通讯作者：Wang, Chao
Authors:  Wu, Yue;  Wang C(王超);  Yang T(杨田)
Adobe PDF(12531Kb)  |  Favorite  |  View/Download：349/73  |  Submit date：2022/01/12
Carbon nanotube networks  Nanoparticles  Microstructure  Mechanical properties  Coarse-grained molecular dynamics