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First-principles Investigation of the Structural, Electronic and Elastic Properties of Al2Ca and Al4Sr Phases in Mg-Al-Ca(Sr) Alloy杨晓敏1,侯华1,ZHAO Yuhong1,YANG Ling1,HAN Peide21. College of Materials Science and Engineering, North University of China2. College of Materials Science and Engineering, Taiyuan University of Technology摘 要:First-principles......
Phase Transition Characters and Thermodynamics Modeling of the Newly-Discovered wⅡ- and Post-Spinel Si3N4 Polymorphs: A First-Principles InvestigationBenhai YU,Dong CHENCollege of Physics and Electronic Engineering, Xinyang Normal University摘 要:The equilibrium lattice constants, elastic constants and elastic moduli of wⅡ- and post-spinel Si3N4 have been......
First-Principles Calculations on Structure,Elastic and Thermodynamic Properties of Al2X (X=Sc,Y) under PressureYasemin ztekin iftci1,Kemal olakoglu11. Department of Physics,Gazi University摘 要:To understand deeply the structural,elastic and thermodynamic characteristics of Al 2 X (X= Sc,Y) compounds in C15 type (space number 227) Cu 2 Mg structure,we......
The First-principles Study on the Occupation Behavior and the Ductility Mechanism of Zr in Ni-Ni3Al System with Lattice MisfitYuxi Wu1,Wanglin Zhang1,Jia Guo1,Jieshan Hou2,Xiuyan Li2,Renzhong Huang3,Xiufang Ma1,Qianfeng Zhang11. Institute of Molecular Engineering and Applied Chemistry,Anhui University of Technology2. Shenyang National Laboratory for Materials Science,Institute of Metal Research......
First-principles calculations of structural, elastic and electronic properties of(TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressureZhi-sheng Nong1,Hao-yu Wang1,Jing-chuan Zhu21. School... the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure, we used first-principles calculations to theoretically......
monte carlo simulation study of lithium ion diffusion on graphene[J]. Materials, 2017, 10(7): 1-17. [8] Yildirim H, Kinaci A, Zhao Z J, et al. First-principles analysis of defect-mediated Li..., 2016: 67-75. [11] Wonsang Koh, Hye Sook Moon, Seung Geol Lee, et al. A first-principles study of lithium adsorption on a graphene-fullerene nanohybrid system[J]. Chem Phys Chem, 2015, 16(4): 789-795......
发现,Ru掺杂后体系的离子性增强,共价性减弱. 关键词:(Ru0.125, Zr0.875)O2；第一性原理计算；内聚能；Bader电荷布居 中图法分类号:TG174.4 文献标志码:A First-principles study of Zr-based binary oxide doped with Ru WANG Xin1, WANG... and after doping shows that the ionic character is enhanced and the covalent character is weakened by adding Ru into fluorite ZrO2. Key words: (Ru0.125, Zr0.875)O2; first-principles calculation; cohesive......
. L10-TiA l金属间化合物Mn, Nb合金化电子结构的计算[J]. 航空材料学报, 2005, 25(5): 15-19. CHEN Lü, PENG Ping, LI Gui-fa, HU Yan-jun, ZHOU Dian-wu, ZHANG Wei-min. First-principles study on electron ic structure of L10-TiAl... P J D, PROBERT M J, PICKARD C J, HASNIP P J, CLARK S J, PAYNE, M C. First-principles simulation: Ideas, illustrations and the CASTEP code[J]. Journal of Physics: Condensed Matter, 2002, 14(11......
of reactive element Hf on key interface in thermal barrier coating systems based on first-principles JIANG Yong1, 2 (1. School of Materials Science and Engineering, Central South University...), displacing S from its interstitial interfacial sites, and directly enhancing the interfacial bonds. Key words: thermal barrier coating (TBC); interface adhesion; first-principles density functional theory......
First-principles calculation of structural and elastic properties of Pd3-xRhxV alloys WANG Tao-fen1, 2, CHEN Ping1, DENG Yong-he1, TANG Bi-yu1 1. Key Laboratory of Low Dimensional Materials... and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022......
