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Knowledge Management System of Institue of Mechanics, CAS
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Source Publication:COMPUTATIONAL MATERIALS SCIENCE
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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
Authors:
Peng Q(彭庆)
;
Yuan XZ(袁晓泽)
;
Zhao S(赵帅)
;
Zhou, Yuwei
;
Wen, Xiaodong
;
Chen, Xiaojia
Adobe PDF(3656Kb)
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View/Download:36/0
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Submit date:2023/07/17
Crystal structure prediction
First -principles calculations
Mg-Bi-Sb alloy
Active learning strategy
Unitcell modeling
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
Authors:
Li, Yangen
;
Du, Jun-Ping
;
Yu, Peijun
;
Li, Rui
;
Shinzato, Shuhei
;
Peng Q(彭庆)
;
Ogata, Shigenobu
Adobe PDF(15305Kb)
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Submit date:2022/10/23
High-entropy alloy
Radiation resistance
Chemical short-range order
Defects
Atomistic study of shock Hugoniot in columnar nanocrystalline copper
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 197, 页码: 8
Authors:
Hu JQ(胡剑桥)
;
Chen, Zhen
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Submit date:2021/08/30
Shock Hugoniot
Molecular dynamics
Columnar nanocrystal
Size effect
Shielding effect
Hardening Ni3Al via complex stacking faults and twinning boundary
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 188, 页码: 8
Authors:
Zhang ZW(张志伟)
;
Fu, Qiang
;
Wang J(王军)
;
Xiao P(肖攀)
;
Ke FJ(柯孚久)
;
Lu CS(卢春生)
Adobe PDF(11488Kb)
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Submit date:2021/04/07
Ni3Al
Complex stacking faults
Hardness
Twinning boundary
Molecular dynamics
Temperature-dependent brittle-ductile transition of alpha-graphyne nanotubes under uniaxial tension
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 187, 页码: 7
Authors:
Zhang, Cun
;
Yang, Bolin
;
Wang C(王超)
;
Liu, Jinxi
;
Feng, Wenjie
;
Fang, Xueqian
;
Chen, Shaohua
Adobe PDF(9380Kb)
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Submit date:2021/03/03
alpha-Graphyne nanotube
Brittle-ductile transition
Mechanical property
Temperature
Atomic structure evolution
Modeling of atomistic scale shear failure of Ag/MgO interface with misfit dislocation network
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 170, 页码: UNSP 109151
Authors:
Fu XQ(付雪琼)
;
Liang LH(梁立红)
;
Wei YG(魏悦广)
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Submit date:2019/12/17
Interface energy
Interface slip
Dislocation network
Atomistic simulation
Temperature-dependent phase transformation of ice-1h under ultrafast uniaxial compression: A molecular dynamics simulation
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 162, 页码: 340-348
Authors:
Yin QY(殷秋运)
;
Hu LL
;
Wu XQ(吴先前)
;
Xiao KL(肖凯璐)
;
Huang CG(黄晨光)
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View/Download:287/75
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Submit date:2019/05/29
Ice
Phase transformation
Dynamic behaviour
Molecular dynamics
Investigation of grain boundary and orientation effects in polycrystalline metals by a dislocation-based crystal plasticity model
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 159, 页码: 86-94
Authors:
Hu JQ(胡剑桥)
;
Zhuang Z
;
Liu FX
;
Liu XM(刘小明)
;
Liu ZL
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Submit date:2019/04/11
Dislocation-based crystal plasticity
Polycrystalline metal
Grain size effect
Grain orientation effect
Influence of integration formulations on the performance of the fast inertial relaxation engine (FIRE) method
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 156, 页码: 135-141
Authors:
Shuang F(双飞)
;
Xiao P(肖攀)
;
Shi RH
;
Ke FJ(柯孚久)
;
Bai YL(白以龙)
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Adobe PDF(5768Kb)
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View/Download:572/101
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Submit date:2019/04/11
Energy minimization
Fast inertial relaxation engine method
Integration formulations
Molecular simulations
Study on failure mechanism of Cu-polyethylene-Cu sandwich structure by molecular dynamics simulation
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 154, 页码: 315-324
Authors:
Meng CY(孟昶宇)
;
Liao LJ(廖丽涓)
;
Huang CG(黄晨光)
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View/Download:382/138
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Submit date:2018/10/30
Failure Mechanism
Sandwich Structure
Molecular Dynamics
Thickness-dependence
Micro-void Nucleation
Dihedral Distribution