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Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation 期刊论文
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2019, 卷号: 32, 期号: 12, 页码: 1511-1520
Authors:  Diao, Wei;  Ye, Li-Hua;  Ji, Zong-Wei;  Yang, Rui;  Hu, Qing-Miao
Favorite  |  View/Download:5/0  |  Submit date:2020/01/06
Site preference  Titanium aluminides  Special quasi-random structures  First principles method  
First-principles investigations of omega variant selection during athermal beta -> omega transformation of binary Ti-xMo alloy 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 155, 页码: 524-533
Authors:  Zhu, JL;  Cao, S;  Wang, YZ;  Yang, R;  Hu, QM
Favorite  |  View/Download:6/0  |  Submit date:2018/12/25
Titanium alloys  Phase transformation  Variant selection  First-principles calculation  
Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors 期刊论文
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2018, 卷号: 101, 期号: 10, 页码: 4708-4718
Authors:  Li, YR;  Wang, JM;  Sun, LC;  Wang, JY
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modeling  model  silicates  thermal expansion  
Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates 期刊论文
PHYSICAL REVIEW MATERIALS, 2018, 卷号: 2, 期号: 7, 页码: -
Authors:  Liu, PT;  Kim, B;  Chen, XQ;  Sarma, DD;  Kresse, G;  Franchini, C
Favorite  |  View/Download:4/0  |  Submit date:2018/12/25
Influence of atomic mixing and atomic order on molar volume of the binary sigma phase 期刊论文
INTERMETALLICS, 2018, 卷号: 98, 页码: 95-105
Authors:  Liu, W;  Lu, XG;  Boulet, P;  Record, MC;  Wang, H;  Hu, QM
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Sigma phase  Molar volume  Atomic order  Order degree  Atomic mixing  EMTO-CPA  
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.
Favorite  |  View/Download:41/0  |  Submit date: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  
Exploiting the optical and luminescence characteristic of quantum dots for optical device fabrication 期刊论文
APPLIED NANOSCIENCE, 2018, 卷号: 8, 期号: 4, 页码: 609-616
Authors:  Suriyaprakash, J;  Qiao, TT
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Quantum dots  Optical property  Nanocomposite  Ellipsometry  Absorbance  Luminescence  
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
Authors:  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.
Favorite  |  View/Download:28/0  |  Submit date: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
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.
Favorite  |  View/Download:22/0  |  Submit date:2018/06/05
Molecular-dynamics Simulation  Quasi-random Structures  Bulk Metallic Glasses  Composition Formulas  Ni Alloys  Approximation  
Thermal vacancy formation enthalpy of random solid solutions: The FePt case 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 143, 页码: 206-211
Authors:  Luo, HB;  Hu, QM;  Du, J;  Yan, AR;  Liu, JP;  Luo, HB (reprint author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Magnet Mat & Devices, Ningbo 315201, Zhejiang, Peoples R China.
Favorite  |  View/Download:19/0  |  Submit date:2018/06/05
Potential Model  Alloys  Nanoparticles  Coercivity  Transition  Energetics  Metals  Energy