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Selection and mechanical evaluation of gamma/gamma boundary in gamma-TiAl alloy 期刊论文
INTERMETALLICS, 2020, 卷号: 126, 页码: 11
作者:  Zhang, Jinhu;  Teng, Chunyu;  Meng, Zhichao;  Xu, Haisheng;  Yang, Liang;  Xu, Dongsheng;  Yang, Rui
收藏  |  浏览/下载：165/0  |  提交时间：2021/02/02
Titanium alloy  Elastic strain energy  Interfacial energy difference  gamma/gamma boundary  Phase field model  Molecular dynamics method  
On the abnormal fast diffusion of solute atoms in alpha-Ti: A first-principles investigation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 卷号: 740, 页码: 156-166
作者:  Zhang, LJ;  Chen, ZY;  Hu, QM;  Yang, R;  Hu, QM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：159/0  |  提交时间：2018/06/05
Grain-boundary Segregation  Austenitic Stainless-steel  Total-energy Calculations  Augmented-wave Method  Elastic Band Method  Alloying Elements  Self-diffusion  Impurity Diffusion  1st Principles  Saddle-points  
First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal 期刊论文
CHEMICAL PHYSICS LETTERS, 2018, 卷号: 694, 页码: 65-69
作者:  Xue, YB;  Wang, WY;  Guo, Y;  Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China.
收藏  |  浏览/下载：202/0  |  提交时间：2018/06/05
Total-energy Calculations  Augmented-wave Method  Doped Basno3  Ab-initio  Barium Stannate  1st Principles  Thin-films  Basis-set  Perovskite  Ceramics  
Mapping deformation mechanisms in lamellar titanium aluminide 期刊论文
ACTA MATERIALIA, 2018, 卷号: 144, 页码: 835-843
作者:  Ji, ZW;  Lu, S;  Hu, QM;  Kim, D;  Yang, R;  Vitos, L;  Hu, QM (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.;  Lu, S (reprint author), Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
收藏  |  浏览/下载：202/0  |  提交时间：2018/06/05
Polysynthetically Twinned Crystals  Ordered Intermetallic Alloys  Total-energy Calculations  Stacking-fault Energies  Augmented-wave Method  Single-crystals  Temperature-dependence  Plastic-deformation  Yield-stress  Tial Alloys  
Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2018, 卷号: 34, 期号: 2, 页码: 355-364
作者:  Chen, WL;  Ding, XY;  Feng, YC;  Liu, XJ;  Liu, K;  Lu, ZP;  Li, DZ;  Li, YY;  Liu, CT;  Chen, XQ;  Chen, XQ (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载：176/0  |  提交时间：2018/06/05
Total-energy Calculations  Solid-solution Alloys  Augmented-wave Method  Mechanical-properties  Single-phase  Multiprincipal Elements  Compressive Properties  Multicomponent Alloys  Wear-resistance  Basis-set  
Tunable Catalytic Performance of Single Pt Atom on Doped Graphene in Direct Dehydrogenation of Propane by Rational Doping: A Density Functional Theory Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 3, 页码: 1570-1576
作者:  Sun, XY;  Han, P;  Li, B;  Zhao, Z;  Zhao, Z (reprint author), Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Liaoning, Peoples R China.;  Zhao, Z (reprint author), China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China.
收藏  |  浏览/下载：133/0  |  提交时间：2018/06/05
h Bond Activation  Nanostructured Carbon Catalysts  Total-energy Calculations  Augmented-wave Method  Heterogeneous Catalysis  1st Principles  Basis-set  Platinum  Reactivity  Surfaces  
Phase-Field Modeling of Austenite-to-Ferrite Transformation in Fe-C-Mn Ternary Alloys 期刊论文
ACTA METALLURGICA SINICA, 2017, 卷号: 53, 期号: 6, 页码: 760-768
作者:  Zhang Jun;  Chen Wenxiong;  Zheng Chengwu;  Li Dianzhong
收藏  |  浏览/下载：105/0  |  提交时间：2021/02/02
phase-field method  austenite  ferrite  Gibbs-energy dissipation  incomplete transformation  
Study on Ni-Doped Anatase by First Principle Method 期刊论文
CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2017, 卷号: 33, 期号: 1, 页码: 41-48
作者:  Yu Zhi-Qing;  Wang Xun;  Tian Ang;  Liu Yan-Xia;  Yang He;  Xue Xiang-Xin;  Xue, XX (reprint author), Northeastern Univ, Sch Met, Shenyang 110819, Peoples R China.;  Xue, XX (reprint author), Key Lab Liaoning Prov Recycling Sci Met Resources, Shenyang 110819, Peoples R China.
收藏  |  浏览/下载：163/0  |  提交时间：2017/08/17
Ni-doping  The First Principles Method  Electronic Structures  Formation Energy  
Topological Metal of NaBi with Ultralow Lattice Thermal Conductivity and Electron-phonon Superconductivity 期刊论文
Scientific Reports, 2015, 卷号: 5
作者:  R. H.;  Cheng Li, X. Y.;  Xie, Q.;  Sun, Y.;  Li, D. Z.;  Li, Y. Y.;  Chen, X. Q.
收藏  |  浏览/下载：128/0  |  提交时间：2015/05/08
Quantum Spin Hall  Total-energy Calculations  Augmented-wave Method  Phase-transition  Dirac Semimetal  Basis-set  Insulators  Emergence  
Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation 期刊论文
Computational Materials Science, 2015, 卷号: 97, 页码: 127-135
作者:  Z. G. Liu;  C. Y. Wang;  T. Yu
收藏  |  浏览/下载：113/0  |  提交时间：2015/01/14
Dislocation Nucleation  Crack  Molecular Dynamics  Re  Single-crystal Superalloy  Minimum Energy Paths  Elastic Band Method  Saddle-points  Behavior  Activation