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	First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel 期刊论文 Surface Science, 2022, 卷号: 725 作者: Long, Xinglin; Shi, Jingli; Zhu, Jun; Wan, Lei; Gao, Tao 收藏 \| 浏览/下载：28/0 \| 提交时间：2022/08/09 Alloying Alloying elements Aluminum corrosion Atoms Austenitic stainless steel Bismuth Calculations Corrosion inhibitors Corrosive effects Density functional theory Eutectics Steel corrosion Adsorption effect Adsorption energies Escape Fe atoms First principle calculations First principles Lead-bismuth eutectic Lead-bismuth eutectics Metal atoms
	Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations 期刊论文 Computational Materials Science, 2022, 卷号: 214 作者: Guo, Xin; Zhou, Jitian; Zhang, Xingxing; Yang, Ping; Ren, Junqiang 收藏 \| 浏览/下载：25/0 \| 提交时间：2022/09/22 Alloying Atoms Austenite Calculations Chemical bonds Density functional theory Electrons Density diagram Differential charge First principle calculations First principles Heat-resistant steel Interface energy Interface property Orbital electrons Orbitals Segregation
	Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations 期刊论文 APPLIED SURFACE SCIENCE, 2022, 卷号: 599, 页码: 11 作者: Guan, Yue; Li, Xiaodan; Hu, Qingmiao; Zhao, Dandan; Zhang, Lin 收藏 \| 浏览/下载：32/0 \| 提交时间：2022/09/16 First principle calculations 2D materials Heterojunction Electronic structure Electric field Photovoltaic applications
	Towards tailorable interface microstructure through Solid-state interface reaction between synthetic diamond grits and sputtered Ni-Cr binary alloy 期刊论文 Applied Surface Science, 2022, 卷号: 596 作者: Cheng, Wei; Liu, Zhuo; Lin, Qiaoli; Huang, Guoqin; Xu, Xipeng 收藏 \| 浏览/下载：28/0 \| 提交时间：2022/06/20 Binary alloys Calculations Carbides Chromium alloys Chromium compounds Crystal orientation Deformation Interface states Microstructure Phase interfaces Phase transitions Single crystals Superalloys Catalytic mechanisms Crystal planes Diamond grits First principle calculations Geometric optimization Interface mi-crostructure Interface microstructures Interface reactions Phases transformation Solid-state
	Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation 期刊论文 Solid State Communications, 2022, 卷号: 353 作者: Lu, Xuefeng; Cui, Tingshu; Ren, Junqiang; Guo, Xin; Xue, Hongtao 收藏 \| 浏览/下载：32/0 \| 提交时间：2022/08/09 Binding energy Calculations Energy gap Gallium compounds Hydrogen production Lattice mismatch Layered semiconductors Light Light absorption Molybdenum compounds Photocatalytic activity Redox reactions Selenium compounds Semiconductor quantum wells Electronic.structure First principle calculations First principles First-principles investigations Gase/MoS2 Photo-catalytic Photocatalytic character Photocatalytic property Structure property Two-dimensional
	Dynamic control and increase of working temperature range in Ni-Mn-In-Co MCE materials by hydrostatic pressure or biaxial stress 期刊论文 MATERIALS TODAY COMMUNICATIONS, 2022, 卷号: 32, 页码: 8 作者: Ma, Tianyou; Zhang, Kun; Han, Binglun; Zhao, Lei; Zhao, Wenbin 收藏 \| 浏览/下载：35/0 \| 提交时间：2022/09/16 Martensitic transformation Magnetic shape memory alloy First Principle Calculations Ni-Mn-In-Co alloys
	Electronic and magnetic properties of sub-unit cell α-Fe2O3 films on the α-Al2O3 (0001) substrate 期刊论文 Computational Materials Science, 2022, 卷号: 210 作者: Niu, Jiajia; Jiang, Yixiao; He, Yibo; Tao, Ang; Chen, Chunlin 收藏 \| 浏览/下载：23/0 \| 提交时间：2022/06/20 Alumina Aluminum oxide Antiferromagnetism Cells Cytology Energy gap Ferromagnetic materials Ferromagnetism Hematite Interface states Magnetic properties Metals Oxide films Substrates Electron state at interface Electronic and magnetic properties Fe O First principle calculations Magnetic configuration Magnetic properties of interfaces Metallic oxides Sub-units Type II Unit cells
	First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy 期刊论文 Cailiao Daobao/Materials Reports, 2022, 卷号: 36, 期号: 11 作者: Li, Yamin; Zhang, Yaoyao; Zhou, Shengrui; Liu, Hongjun 收藏 \| 浏览/下载：15/0 \| 提交时间：2022/07/20 Aluminum Binary alloys Binding energy Calculations Chromium alloys Iron alloys Al-doping Cr20ni80 electrothermal alloy Elastic properties Fe doping First principles First-principle study Formation heat Property Super cell Supercell model
	Electron emission mechanism of scandium-tungsten cathodes 期刊论文 INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5 作者: Cheng, Yin; Sun, Yuan; Zhou, Yizhou; Wang, Shiyang; Meng, Jie 收藏 \| 浏览/下载：17/0 \| 提交时间：2022/07/14 Thermoelectric materials Crystal structure Electronic structure Density functional theory First-principle calculations
	Zirconium-enhanced segregation tendency of solutes X and Zr-X co-segregation induced synergistic/antagonistic effects on Ni Σ5 [001](210) grain boundary 期刊论文 Materials Today Communications, 2022, 卷号: 31 作者: Xue, Hongtao; Wu, Yaqiao; Tang, Fuling; Li, Xiuyan; Lu, Xuefeng 收藏 \| 浏览/下载：29/0 \| 提交时间：2022/04/21 Alloying elements Binary alloys Calculations Cobalt alloys Copper alloys Fracture Fracture toughness Nickel Nickel alloys Segregation (metallography) Superalloys Tantalum Tantalum alloys Thermodynamic stability Zirconium Co-segregation First principle calculations Grain boundary fracture Grain boundary fracture strength Grain boundary segregation Grain boundary thermodynamic stability Grain-boundaries Ni σ5 [001](210) symmetrical tilt grain boundary Solute interaction Tilt grain boundary

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