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Core structures and planar faults associated with < 111 > screw superdislocations in B2 alloys) 期刊论文
INTERMETALLICS, 2019, 卷号: 110
Authors:  Yan, J. X.;  Zhang, Z. J.;  Li, K. Q.;  Xia, Z. Y.;  Yang, J. B.;  Zhang, Z. F.
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Molecular dynamics simulation  Dislocation geometry and arrangement  Planar faults  Intermetallics  Dislocation structure  
Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis 期刊论文
ACS OMEGA, 2019, 卷号: 4, 期号: 5, 页码: 9271-9283
Authors:  Wang, Shaoqing
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Voronoi volume recovery during plastic deformation in deep-notched metallic glasses 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 776, 页码: 460-468
Authors:  Cui, W.;  Pan, J.;  Blackwood, D. J.;  Li, Y.
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Metallic glass  Molecular dynamics simulation  Triaxial stress state  Voronoi volume  Plastic deformation  
Chirality transitions and transport properties of individual few-walled carbon nanotubes as revealed by in situ TEM probing 期刊论文
ULTRAMICROSCOPY, 2018, 卷号: 194, 页码: 108-116
Authors:  Tang, DM;  Kvashnin, DG;  Cretu, O;  Nemoto, Y;  Uesugi, F;  Takeguchi, M;  Zhou, X;  Hsia, FC;  Liu, C;  Sorokin, PB;  Kawamoto, N;  Mitome, M;  Cheng, HM;  Golberg, D;  Bando, Y
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Carbon nanotubes  Chirality  In situ transmission electron microscopy  Nanobeam electron diffraction  Metal-to-semiconductor transition  Molecular dynamics simulation  
Local chemical ordering within the incubation period as a trigger for nanocrystallization of a highly supercooled Ti-based liquid 期刊论文
MATERIALS & DESIGN, 2018, 卷号: 156, 页码: 504-513
Authors:  Wang, Z;  Chen, CL;  Ketov, SV;  Akagi, K;  Tsarkov, AA;  Ikuhara, Y;  Louzguine-Luzgin, DV
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Nucleation  Supercooled liquid  Metallic glass  Chemical inhomogeneity  Energy barrier  
Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 149, 页码: 143-152
Authors:  Wang, HT;  Han, EH;  Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
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Stress-corrosion Cracking  Generalized-gradient Approximation  Pwr Primary Water  Crevice Corrosion  Oxide-films  Dissociative Adsorption  Electrochemical Noise  Pressurized-water  Aqueous-solutions  Pure Water  
Atomistic simulation of microvoid formation and its influence on crack nucleation in hexagonal titanium 期刊论文
ACTA PHYSICA SINICA, 2018, 卷号: 67, 期号: 5, 页码: -
Authors:  He, Y;  Zhou, G;  Liu, YX;  Wang, H;  Xu, DS;  Yang, R;  Wang, H (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
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Stacking-fault Tetrahedra  Dislocation Dipoles  Dwell Fatigue  Al  Transformation  Annihilation  Aluminum  Alloys  Growth  
The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation 期刊论文
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 2018, 卷号: 13, 期号: 3, 页码: 2430-2440
Authors:  Haitao, WT;  Sun, XF;  Han, EH;  Haitao, WT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
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316l Stainless-steel  Dissociative Adsorption  Electrochemical Noise  Corrosion Behavior  Ab-initio  304-stainless-steel  Chemistry  Surface  Resistance  Oxidation  
Strengthening mechanisms of graphene coated copper under nanoindentation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 144, 页码: 42-49
Authors:  Zhao, YB;  Peng, XH;  Fu, T;  Zhu, XF;  Hu, N;  Yan, C;  Peng, XH (reprint author), Chongqing Univ, Coll Aerosp Engn, 174 Shazheng St, Chongqing 400044, Peoples R China.;  Yan, C (reprint author), Queensland Univ Technol, Sch Chem Phys & Mech Engn, Sci & Engn Fac, 2 George St,GPO Box 2434, Brisbane, Qld, Australia.
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Molecular-dynamics Simulation  Monolayer Graphene  Deformation Twins  Nanolayered Composites  Atomistic Simulations  Plastic-deformation  Multilayers  Metals  Films  Nanocomposites  
The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 143, 页码: 439-445
Authors:  Lu, J;  Ma, SY;  Wang, XX;  Wang, SQ;  Ma, SY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
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Molecular-dynamics Simulation  Quasi-random Structures  Bulk Metallic Glasses  Composition Formulas  Ni Alloys  Approximation