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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
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Site preference  Titanium aluminides  Special quasi-random structures  First principles method  
Atomic bonding and electronic stability of the binary sigma phase 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 811
Authors:  Liu, Wei;  Lu, Xiao-Gang;  Hu, Qing-Miao;  Wang, Hao;  Liu, Yi;  Boulet, Pascal;  Record, Marie-Christine
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sigma phase  atomic bonding  electronic stability  DOS  ELF  first-principles calculations  
Halogenation of graphene triggered by heteroatom doping 期刊论文
RSC ADVANCES, 2019, 卷号: 9, 期号: 64, 页码: 37507-37511
Authors:  Olanrele, Samson O.;  Lian, Zan;  Si, Chaowei;  Li, Bo
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First-Principles Investigation of Thermodynamic Decomposition of Interfacial Oxides in Hot Compression Bonding 期刊论文
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2019
Authors:  Zhang, Honglin;  Chen, Xing-Qiu;  Xu, Bin;  Sun, Mingyue;  Li, Dianzhong
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Ti-Gradient Doping to Stabilize Layered Surface Structure for High Performance High-Ni Oxide Cathode of Li-Ion Battery 期刊论文
ADVANCED ENERGY MATERIALS, 2019, 卷号: 9, 期号: 41
Authors:  Kong, Defei;  Hu, Jiangtao;  Chen, Zhefeng;  Song, Kepeng;  Li, Cheng;  Weng, Mouyi;  Li, Maofan;  Wang, Rui;  Liu, Tongchao;  Liu, Jiajie;  Zhang, Mingjian;  Xiao, Yinguo;  Pan, Feng
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disordered layered phase  high-Ni layered oxide  Li-ion batteries  stable surface  Ti-gradient doping  
Strong metal-metal interaction and bonding nature in metal/oxide interfaces with large mismatches 期刊论文
ACTA MATERIALIA, 2019, 卷号: 179, 页码: 237-246
Authors:  Li, Hongping;  Saito, Mitsuhiro;  Chen, Chunlin;  Inoue, Kazutoshi;  Akagi, Kazuto;  Ikuhara, Yuichi
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Metal/oxide incoherent interface  Scanning transmission electron microscopy  First-principles calculations  Atomic-scale structure  Bonding nature  
Precipitate evolution and strengthening behavior during aging process in a 2.5 GPa grade maraging steel 期刊论文
ACTA MATERIALIA, 2019, 卷号: 179, 页码: 296-307
Authors:  Niu, Mengchao;  Zhou, Gang;  Wang, Wei;  Shahzad, M. Babar;  Shan, Yiyin;  Yang, Ke
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Maraging steel  Precipitation hardening  Microstructure evolution  Mechanical behavior  
First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces 期刊论文
RSC ADVANCES, 2019, 卷号: 9, 期号: 56, 页码: 32712-32720
Authors:  Zhang, Xin;  Wang, Shaoqing
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First principles investigations of hydrogen interaction with vacancy-oxygen complexes in vanadium alloys 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2019, 卷号: 44, 期号: 48, 页码: 26637-26645
Authors:  Zhang, Pengbo;  Zou, Tingting;  Feng, Shaobo;  Zhao, Jijun
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Hydrogen  Vacancy-oxygen  Vanadium alloys  First principles calculations  
Optoelectronic and magnetic properties of Mn-doped and Mn-C co-doped Wurtzite ZnS: a first-principles study 期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2019, 卷号: 31, 期号: 39
Authors:  Khan, Muhammad Sheraz;  Shi, Lijie;  Yang, Xiongtao;  Ali, Sajjad;  Ullah, Hamid;  Zou, Bingsuo
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semiconductor  dilute magnetic semiconductors  half-metal  spintronic  optical properties