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First-Principles Study on Free Energy and Elastic Properties of Disordered beta-Ti1-xNbx Alloy: Comparison Between SQS and CPA 期刊论文
ACTA METALLURGICA SINICA, 2020, 卷号: 56, 期号: 9, 页码: 1304-1312
作者:  Zhang Haijun;  Qiu Shi;  Sun Zhimei;  Hu Qingmiao;  Yang Rui
收藏  |  浏览/下载：187/0  |  提交时间：2021/02/02
titanium alloy  random solid solution  special quasirandom structure  coherent potential approximation  elastic constant  first-principles calculation  
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
作者:  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.
收藏  |  浏览/下载：153/0  |  提交时间：2018/06/05
Stress-corrosion Cracking  Generalized-gradient Approximation  Pwr Primary Water  Crevice Corrosion  Oxide-films  Dissociative Adsorption  Electrochemical Noise  Pressurized-water  Aqueous-solutions  Pure Water  
Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase 期刊论文
FLUID PHASE EQUILIBRIA, 2018, 卷号: 459, 页码: 238-243
作者:  Liu, W;  Lu, XG;  Boulet, P;  Record, MC;  Hu, QM;  Lu, XG (reprint author), Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China.;  Lu, XG (reprint author), Shanghai Univ, State Key Lab Adv Special Steel, Shanghai, Peoples R China.;  Record, MC (reprint author), Univ Toulon & Var, Aix Marseille Univ, CNRS, IM2NP, Marseille, France.
收藏  |  浏览/下载：136/0  |  提交时间：2018/06/05
Close-packed Phases  Potential Model  Molar Volume  Cr Alloys  Fe-cr  Approximation  Superalloys  Systems  Ta  
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
作者:  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.
收藏  |  浏览/下载：127/0  |  提交时间：2018/06/05
Molecular-dynamics Simulation  Quasi-random Structures  Bulk Metallic Glasses  Composition Formulas  Ni Alloys  Approximation  
Ionization in an intense field considering Coulomb correction 期刊论文
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 2
作者:  Li Jian;  Huo YiNing;  Tang ZengHua;  Ma FengCai
收藏  |  浏览/下载：130/0  |  提交时间：2021/02/26
strong field approximation  ionization rate  Coulomb potential  
A planning model for multiple blending schemes 期刊论文
CHINESE JOURNAL OF CHEMICAL ENGINEERING, 2015, 卷号: 23, 期号: 4, 页码: 675-680
作者:  Gao Zhen
收藏  |  浏览/下载：123/0  |  提交时间：2021/02/26
INTEGER NONLINEAR PROGRAMS  MIXED-INTEGER  GLOBAL OPTIMIZATION  OUTER-APPROXIMATION  REFINERY  ALGORITHM  BRANCH  Refinery production planning  Running mode  Blending scheme  Mixed integer nonlinear programming  
Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations 期刊论文
Journal of the American Ceramic Society, 2014, 卷号: 97, 期号: 12, 页码: 4024-4030
作者:  Y. H. Zhang;  J. M. Wang;  B. Liu;  J. Y. Wang;  H. B. Zhang
收藏  |  浏览/下载：120/0  |  提交时间：2015/01/14
Generalized Gradient Approximation  Transition-metal Carbides  Minimum  Energy Paths  Elastic Band Method  Saddle-points  Diffusion  Dynamics  Carbon  Pseudopotentials  Irradiation  
{112} < 1 11 > Twinning during omega to body-centered cubic transition 期刊论文
Acta Materialia, 2014, 卷号: 62, 页码: 122-128
作者:  S. Q. Wu;  D. H. Ping;  Y. Yamabe-Mitarai;  W. L. Xiao;  Y. Yang;  Q. M. Hu;  G. P. Li;  R. Yang
收藏  |  浏览/下载：127/0  |  提交时间：2014/02/19
Twin  Metals And Alloys  Titanium Alloy  Microstructure  First-principles Calculation  Multilayer Stacking-faults  Potential Model  Bcc Metals  Alloy  Deformation  Transformation  Approximation  Martensite  Phase  Twins  
Theoretical investigation of the omega-related phases in TiAl-Nb/Mo alloys 期刊论文
Physical Review B, 2014, 卷号: 90, 期号: 5
作者:  Q. M. Hu;  L. Vitos;  R. Yang
收藏  |  浏览/下载：109/0  |  提交时间：2015/01/14
Total-energy Calculations  Quasi-random Structures  Wave Basis-set  1st-principles Calculations  Potential Model  Stability  Metals  Transformations  Approximation  Aluminides  
Generalized stacking fault energies of alloys 期刊论文
Journal of Physics-Condensed Matter, 2014, 卷号: 26, 期号: 26
作者:  W. Li;  S. Lu;  Q. M. Hu;  S. K. Kwon;  B. Johansson;  L. Vitos
收藏  |  浏览/下载：197/0  |  提交时间：2015/01/14
Stacking Fault Energy  Random Alloy  Ab Initio  Molecular-dynamics Simulation  Austenitic Stainless-steels  Close-packed  Metals  Nanocrystalline Aluminum  Plastic-deformation  Fcc Metals  Copper  Approximation  Temperature  Nucleation