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. The intrinsic embitterment of NiAl can be restrained if Fe content is enough low. Key words: B2-NiAl; pseudopotential plane-wave method; alloying; elastic modulus B2结构的NiAl金属间化合物作为一种宇航用... College, Dongguan 523808, China) Abstract: Using the first-principles pseudopotential plane-wave methods based on the density functional theory, the geometric and electronic structures of (NiX)Al......
; Abstract: A first-principles plane-wave pseudopotential method based on the density functional theory was used... investigated by using a first- principles plane-wave pseudopotential method based on the density functional theory. 2) Al2Ca phase has the strongest alloying ability and the highest structural stability......
; Abstract: A first-principles plane-wave pseudopotential method based... metal for Sc, V, Cr, Mn, Co, Zn. Hence, in this paper, a first-principles plane-wave pseudopotential method based on the density functional theory has been used to investigate the energy and electronic......
, HU Yan-jun, LIU Jin-shui (School of Materials Science and Engineering, Hunan University, Changsha 410082, China) Abstract: Using the first-principle pseudopotential plane-wave method... energy level below Feimi level, which mainly originates from the contribution of valence electron numbers of Al(p) and Ca(s) orbitals. Key words: Mg17Al12 phase; pseudopotential plane-wave method......
University, Changsha 410082, China) Abstract: Site substitutions of 3d transition metal(TM) elements in NiAl intermetallic compound were investigated with the first principle methods based on plane-wave... been given on the analysis basis of the states density of valence electrons of these 3d TM elements in NiAl. Key words: B2-NiAl intermetallic compound; electronic structure; plane-wave......
, Hunan University, Changsha 410082, China) Abstract: Using a first-principles plane-wave pseudopotential method, the energetics and electronic structure of (MgTi)H2 formed by titanium dissolving... of density of states of transition metal disilicides and their related compounds systematically calculated by a first-principle pseudopotential method using plane-wave basis[J]. Intermetallics, 2000......
Fe对NiAl力学性能影响的第一原理计算 陈律1,湛建平2,彭平1,韩绍昌1 (1.湖南大学,湖南,长沙410082;2.长沙航空职业技术学院,湖南,长沙,410124) 摘要:采用第一原理赝势平面波方法,基于虚拟晶体势函数近似(VCA),计算Fe合金化(浓度x 关键词:B_2-NiAl; Fe合金化; 第一原理计算; VCA近似; 弹性性质; B_2-NiAl; Fe alloying; pseudopotential plane-wave method; elastic modulus; [全文内容正在添加中] ......
on the phase structural stability of Mg2Ni hydrogen storage alloy were investigated by the first-principles pseudopotential plane-wave method. The results show that within the range of doping.... Key words: Mg2Ni; hydrogen storage alloy; phase structural stability; pseudopotential plane-wave; electronic structure Mg2Ni合金因具有储氢容量高(3.6%,质量分数),材料来源丰富,易合成及较纯Mg具有良好的吸/放氢动力学性能等优点,被认为是最具开发前途的金属储氢材料之一.然......
) Abstract: Based on the density functional theory (DFT), the plane-wave pseudopotential method was used to calculate the electronic structures of four stable phases for Al-Sc alloys. The bonding... words: Al-Sc intermetallics compounds; electronic structure; stability; thermodynamic properties; Gibbs free energy; density functional theory; plane-wave pseudo-potential method ......
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