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Internal Polarization Modulation in Bi2MoO6 for Photocatalytic Performance Enhancement under Visible-Light Illumination 期刊论文
CHEMSUSCHEM, 2018, 卷号: 11, 期号: 9, 页码: 1521-1532
Authors:  Chen, Y;  Yang, WY;  Gao, S;  Zhu, LG;  Sun, CX;  Li, Q;  Li, Q (reprint author), Chinese Acad Sci, Environm Funct Mat Div, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
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Total-energy Calculations  Wave Basis-set  Heterogeneous Photocatalysis  Hydrothermal Synthesis  Controllable Synthesis  Carrier Separation  Electric-field  Water  Degradation  Tio2  
Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides 期刊论文
ACTA MATERIALIA, 2018, 卷号: 149, 页码: 274-284
Authors:  Hu, XB;  Niu, HY;  Ma, XL;  Oganov, AR;  Fisher, CAJ;  Sheng, NC;  Liu, JD;  Jin, T;  Sun, XF;  Liu, JF;  Ikuhara, Y;  Ma, XL (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.;  Ikuhara, Y (reprint author), Japan Fine Ceram Ctr, Nanostruct Res Lab, Nagoya, Aichi 4568587, Japan.;  Oganov, AR (reprint author), SUNY Stony Brook, Inst Adv Computat Sci, Ctr Mat By Design, Dept Geosci, Stony Brook, NY 11794 USA.
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Crystal-structure Prediction  Total-energy Calculations  Nickel-base Superalloys  Ni-based Superalloy  X-ray Spectroscopy  Wave Basis-set  Probe Tomography  Polycrystalline Superalloy  Grain-boundary  Resolution  
Insight into solid-solution strengthened bulk and stacking faults properties in Ti alloys: a comprehensive first-principles study 期刊论文
JOURNAL OF MATERIALS SCIENCE, 2018, 卷号: 53, 期号: 10, 页码: 7493-7505
Authors:  Wang, WY;  Zhang, Y;  Li, JS;  Zou, CX;  Tang, B;  Wang, H;  Lin, DY;  Wang, J;  Kou, HC;  Xu, DS;  Li, JS (reprint author), Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China.
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Beta-titanium Alloy  Total-energy Calculations  Close-packed Metals  Wave Basis-set  Deformation Mechanism  Electronic-structures  Phase-stability  Lattice Misfit  Alpha  Mg  
Direct Determination of Atomic Structure and Magnetic Coupling of Magnetite Twin Boundaries 期刊论文
ACS NANO, 2018, 卷号: 12, 期号: 3, 页码: 2662-2668
Authors:  Chen, CL;  Li, HP;  Seki, T;  Yin, DL;  Sanchez-Santolino, G;  Inoue, K;  Shibata, N;  Ikuhara, Y;  Chen, CL (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.;  Ikuhara, Y (reprint author), Tohoku Univ, Adv Inst Mat Res, Aoba Ku, 2-1-1 Katahira, Sendai, Miyagi 9808577, Japan.;  Ikuhara, Y (reprint author), Univ Tokyo, Inst Engn Innovat, Bunkyo Ku, 2-11-16 Yayoi, Tokyo 1138656, Japan.;  Ikuhara, Y (reprint author), Japan Fine Ceram Ctr, Nanostruct Res Lab, Atsuta Ku, 2-4-1 Mutsuno, Nagoya, Aichi 4568587, Japan.
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Transmission Electron-microscopy  Differential Phase-contrast  Perovskite Manganite Films  Total-energy Calculations  Wave Basis-set  Resolution  Field  Anisotropy  Defects  
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  
Photoinduced reversible lattice expansion in W-doped TiO2 through the change of its electronic structure 期刊论文
APPLIED PHYSICS LETTERS, 2018, 卷号: 112, 期号: 6, 页码: -
Authors:  Feng, F;  Yang, WY;  Gao, S;  Zhu, LG;  Li, Q;  Li, Q (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Environm Funct Mat Div, Shenyang 110016, Liaoning, Peoples R China.
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Total-energy Calculations  Effective Ionic-radii  Wave Basis-set  Nanotube Arrays  Actuators  Nitrogen  Photochromism  Performance  Oxidation  Dynamics  
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  
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  
Strain rate-induced plasticity in bcc beta-Ti alloy single crystal micropillars containing brittle omega-precipitates 期刊论文
MATERIALS & DESIGN, 2018, 卷号: 137, 页码: 404-413
Authors:  Chen, W;  Huang, ZW;  Cao, S;  Pan, Y;  Huang, MD;  Hu, QM;  Xu, D;  Sun, QY;  Xiao, L;  Sun, J;  Huang, ZW (reprint author), Cent S Univ, State Key Lab Power Met, Changsha 410033, Hunan, Peoples R China.;  Hu, QM (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
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Total-energy Calculations  Wave Basis-set  Rate Sensitivity  Titanium-alloy  Biomedical Applications  Phase-transformations  Mechanical-properties  Tensile Deformation  Grain-size  Strength  
GW100: A Plane Wave Perspective for Small Molecules 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 2, 页码: 635-648
Authors:  Maggio, Emanuele;  Liu, Peitao;  van Setten, Michiel J.;  Kresse, Georg;  Kresse, G (reprint author), Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria.;  Kresse, G (reprint author), Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria.
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