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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
Authors:  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.
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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  
Energy paths of twin-related lattice reorientation in hexagonal metals via ab initio calculations 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2018, 卷号: 34, 期号: 4, 页码: 700-707
Authors:  Zhou, G;  Ye, LH;  Wang, H;  Xu, DS;  Meng, CG;  Yang, R;  Wang, H (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
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Augmented-wave Method  Am30 Magnesium Alloy  Deformation  Mg  Microstructure  Compression  Evolution  Behavior  Az31b  Slip  
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
Authors:  Xue, YB;  Wang, WY;  Guo, Y;  Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China.
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Total-energy Calculations  Augmented-wave Method  Doped Basno3  Ab-initio  Barium Stannate  1st Principles  Thin-films  Basis-set  Perovskite  Ceramics  
Coexistent three-component and two-component Weyl phonons in TiS, ZrSe, and HfTe 期刊论文
PHYSICAL REVIEW B, 2018, 卷号: 97, 期号: 5, 页码: -
Authors:  Li, JX;  Xie, Q;  Ullah, S;  Li, RH;  Ma, H;  Li, DZ;  Li, YY;  Chen, XQ;  Chen, XQ (reprint author), Chinese Acad Sci, Univ Sci & Technol China, Sch Mat Sci & Engn, Inst Met Res,Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
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Topological Dirac Semimetal  Initio Molecular-dynamics  Augmented-wave Method  Fermi Arcs  Wannier Functions  Electron-gas  Line-nodes  Wc Type  System  Surface  
Colossal X-Ray-Induced Persistent Photoconductivity in Current-Perpendicular-to-Plane Ferroelectric/Semiconductor Junctions 期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2018, 卷号: 28, 期号: 6, 页码: -
Authors:  Hu, WJ;  Paudel, TR;  Lopatin, S;  Wang, ZH;  Ma, H;  Wu, KW;  Bera, A;  Yuan, GL;  Gruverman, A;  Tsymbal, EY;  Wu, T;  Wu, T (reprint author), King Abdullah Univ Sci & Technol, Mat Sci & Engn, Thuwal 239556900, Saudi Arabia.;  Tsymbal, EY (reprint author), Univ Nebraska, Dept Phys & Astron, Lincoln, NE 68588 USA.;  Tsymbal, EY (reprint author), Univ Nebraska, Nebraska Ctr Mat & Nanosci, Lincoln, NE 68588 USA.
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Ferroelectric Tunnel-junctions  Charge-ordered Manganites  Augmented-wave Method  Bifeo3 Thin-films  Oxygen Vacancy  Relaxation  Electroresistance  Semiconductors  Zn0.3cd0.7se  Percolation  
Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide 期刊论文
NATURE COMMUNICATIONS, 2018, 卷号: 9, 页码: -
Authors:  He, JG;  Di Sante, D;  Li, RH;  Chen, XQ;  Rondinelli, JM;  Franchini, C;  Rondinelli, JM (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.;  Franchini, C (reprint author), Univ Vienna, Fac Phys, A-1080 Vienna, Austria.;  Franchini, C (reprint author), Univ Vienna, Ctr Computat Mat Sci, A-1080 Vienna, Austria.;  Chen, XQ (reprint author), Univ Sci & Technol China, Chinese Acad Sci, Inst Met Res, Sch Mat Sci & Engn,Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
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Augmented-wave Method  Wannier Functions  States  Bulk  Semiconductors  Perovskites  Temperature  Ag2bio3  Plane  Bands  
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
Authors:  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.
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Total-energy Calculations  Solid-solution Alloys  Augmented-wave Method  Mechanical-properties  Single-phase  Multiprincipal Elements  Compressive Properties  Multicomponent Alloys  Wear-resistance  Basis-set  
Role of the X and n factors in ion-irradiation induced phase transformations of M(n+1)AX(n) phases 期刊论文
ACTA MATERIALIA, 2018, 卷号: 144, 页码: 432-446
Authors:  Wang, CX;  Yang, TF;  Tracy, CL;  Xiao, JR;  Liu, SS;  Fang, Y;  Yan, ZF;  Ge, W;  Xue, JM;  Zhang, J;  Wang, JY;  Huang, Q;  Ewing, RC;  Wang, YG;  Wang, YG (reprint author), Peking Univ, Ctr Appl Phys & Technol, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China.
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Augmented-wave Method  Max Phases  Structural Transitions  Electronic-structure  Damage Evolution  Ti3alc2  Ti2alc  Ti3sic2  Ceramics  Ti4aln3  
Mapping deformation mechanisms in lamellar titanium aluminide 期刊论文
ACTA MATERIALIA, 2018, 卷号: 144, 页码: 835-843
Authors:  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.
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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  
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
Authors:  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.
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h Bond Activation  Nanostructured Carbon Catalysts  Total-energy Calculations  Augmented-wave Method  Heterogeneous Catalysis  1st Principles  Basis-set  Platinum  Reactivity  Surfaces