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Crystal structure of Mg3Pd from first-principles calculations DENG Yong-he(邓永和)1, WANG Tao-fen(王桃芬)1, ZHANG Wei-bing(张卫兵)1, TANG Bi-yu(唐璧玉)1, ZENG Xiao-qin(曾小勤)2, DING Wen-jiang(丁文江)2 1. Key... by first-principles calculations based on the density functional theory. The total energy, formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability......
; 文章编号:1672-7207(2007)06-1072-06 First-principles study of thermal properties of metal Ti NIE Yao-zhuang1, 2, XIE You-qing2, PENG Hong-jian2, LI...) Abstract: A first-principles study of thermal properties of hexagonal close-packed (hcp) metal Ti using the pseudopotential plane-wave method in the framework of the density-functional theory......
First-principles Calculations of Strengthening Compounds in Magnesium Alloy:A General ReviewYong Liu1,Hui Ren1,Wen-Cheng Hu1,De-Jiang Li2,Xiao-Qin Zeng3,Ke-Gang Wang4,Jian Lu5,61. Key Laboratory.... Centre for Advanced Structural Materials,City University of Hong Kong,Shenzhen Research Institute摘 要:First-principles computation methods play an important......
First-principles calculations of lattice stability of technetium and rhenium TAO Hui-jin(陶辉锦)1, 2, 3, CHEN Wei-min(陈伟民)1, 2, ZHOU Wen(周 文)4, WANG He-nan(王赫男)1, 2 1. School of Materials... calculated with the GGA+PBE function, ultra-soft pseudo-potential and plane wave method in first-principles. The results were compared with those of projector augmented wave(PAW) method in first-principles......
First-principles investigation of Mg2CoH5 complex hydride ZHANG Jian(张 健)1, 2, ZHOU Dian-wu(周惦武)1, LIU Jin-shui(刘金水)2 1. State Key Laboratory of Advanced Design and Manufacturing for Vehicle... on the complex atomic bonding interactions as well as its thermal stability. Although theoretical studies using the first-principles calculations are so common for complex metal hydrides[7-9], scarce studies......
in fluidized chlorination process:A first-principles study YANG Fan(杨帆)1, 2, WEN Liang-ying(温良英)1, 2, PENG Qin(彭琴)1, 2, ZHAO Yan(赵岩)1, 2, XU Jian(徐健)1, 2, HU Mei-long(扈玫珑)1, 2, ZHANG Sheng-fu(张生富)1, 2, YANG... Nature 2021 Abstract: Based on the first-principles calculations of density functional theory, co-adsorption models of C or CO with Cl2 on rutile TiO2 (100) surface were established. The adsorption......
Trans. Nonferrous Met. Soc. China 22(2012) 1717-1722 First-principles study of intrinsic defects, dopants and dopant-defect complexes in LiBH4 ZHANG Guo-ying1, LIU Gui-li2, ZHANG Hui1 1. College... August 2011; accepted 9 November 2011 Abstract: A first-principles study was reported based on density functional theory of hydrogen vacancy, metal dopants, metal dopant-vacancy complex in LiBH4......
First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary SystemY.J. Yang1), X.M. Tao1), W.J. Zhu1), Z.H. Long1), H.S. Liu1,2) and Z.P. Jin1,2) 1) School of Materials Science... and hypothesized compounds were calculated by first-principles method. Then, based on reported experimental information, a thermodynamic description of the Ti-Co-Cu ternary system was performed. Solution phases......
method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due...; molecular device; electronic transport property; first-principles calculation......
University, Shanghai 200240, China) Abstract: First-principles calculations were carried out to investigate the elastic properties and electronic structure of TiB2 and TiB, using the method of ultrasoft... with their electronic structures. Key words: elastic properties; electronic structure; first-principles ......
