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Effects of Mn Content on Mechanical Properties of FeCoCrNiMnx (0≤x≤0.3) High-Entropy Alloys: A First-Principles StudyHui Xiao1,2,3,Yu Liu4,Kai Wang2,Zhipeng Wang1,3,Te Hu1,Touwen Fan1,Li Ma5,Pingying... University摘 要:Effects of Mn content on mechanical properties of FeCoCrNiMnx(0 ≤x≤0.3) high-entropy alloys(HEAs) are investigated via first-prmciples calculations......
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Abstract: An accurate theoretical study on the intrinsic point defects in rutile TiO2 was carried out by first-principles calculations using... defect comprised of Tii4+ and VTi4- would be formed in TiO2.
Key words: first-principles; TiO2; point defect; formation energy
kinds of models are constructed to account for the mechanism of the transition metal-doped spinel LiMn2O4 based on the first-principles, but most are focused on the correlation between the total energy... intercalation compound LixMn2O4(x=0, 1, 2)[J]. Electro- chimica Acta, 2001, 46: 1151-1159.
[4] SHI Si-qi, WANG Ding-sheng, MENG Sheng, et al. First-principles studies of cation-doped spinel LiMn2O4......First-principle investigation on stability of Co-doped spinel λ-Mn4-xCoxO8
来源： 《中南大学学报(英文版)2007年第2期》——黄可龙 陈春安 刘素琴 罗琼 刘志国
reconstruction; first-principles calculation; surface energy; surface stress; [全文内容正在添加中] ......
anatase TiO2 were investigated by the first-principles plane wave ultra-soft pseudo-potential method based on the density functional theory (DFT). The crystal structures, energy bands, density of states... is more obvious. Key words: TiO2; N-Al co-doping; energy band; first-principles; states density TiO2是一种优异的光催化环境净化材料,安全无毒,成本低,无二次污染且稳定性好而被应用于诸多领域[1-4],但是TiO2(禁带宽度Eg=3.1~3.2 eV)[5]属于宽禁带氧化物,吸收光谱较窄,光生载流子容易发生复......
the first principles[J]. Acta Phys Sin, 2015(9): 471-476. [17] 赵 辉, 林 竹. 双掺杂铌酸锂晶体的第一性原理研究[J]. 原子与分子物理学报, 2011, 28(3): 545-550. ZHAO Hui, LIN Zhu. First principles study of doubly-doped LiNbO3[J]. Journal of Atomic and Molecular Physics, 2011, 28(3): 545-550. [18] 雷晓蔚, 林 竹, 赵 辉. 掺铁铌酸锂晶体第一性原理研究[J]. 原子与分子物理学报, 2011(5): 944-948. LEI Xiao-wei, LIN Zhu, ZHAO Hui. First principles study of Fe-doped......
起到主导作用. 关键词:Ti晶体；H原子扩散；第一性原理；体系能量；间隙 中图分类号:TG111 文献标志码:A First-principles of hydrogen diffusion mechanism in titanium crystals LIU Song1, 2, WANG Yin-gang1 (1. College... Engineering Research Center, Nanjing 211106, China) Abstract: The first-principles calculation was carried out on the Ti-H supercells based on the density functional theory. The system energy was obtained......
) Abstract: A first-principles plane-wave pesudopotential method was used to study the interaction between the interstitial oxygen and alloying atom (Nb, Zr, Sn) as well as the diffusion of oxygen in β-Ti... of the elastic and chemical interaction. In TiNb alloy, oxygen tends to occupy the octahedral interstices with more Ti atoms also with Ti in its nearest sites. Key words: β-Ti alloy; first-principles......
, GAO H Y, HAN Y F, DAI Y B, BIAN F G, WANG J, SUN B D. First-principles study of solute-vacancy binding in Cu[J]. Journal of Alloys and Compounds, 2014, 608: 334-337. [8] BITTER F, KAUFMANN A R... Y B, WANG J, SUN B D. Role of the third element in accelerating Fe diffusivities in Cu from first principles[J]. Journal of Alloys and Compounds, 2015, 639: 642-647. [10] HAN Y F, DAI Y B, SHU D, SUN......
University, Changsha 410082, China) Abstract: The adsorption and diffusion properties of O, H and C atoms on α-U(001) surface were studied by first-principles density functional theory approach... on the sub-surface can be formed easily, which help to prevent the metallic U from further oxidation. These results agree good with available experiments. Key words: α-uranium; first-principles......
