First-principles calculations for stability of atomic structures of Al-rich AIX (X = Sc-Zn) alloys, including AlMn quasicrystal: I. Solution energies of X in Al

被引:10
作者
Hoshino, T.
Asato, M.
Fujima, N.
机构
[1] Tokyo Metropolitan Coll Technol, Dept Gen Educ, Shinagawa Ku, Tokyo 1400011, Japan
[2] Shizuoka Univ, Dept Appl Phys, Fac Engn, Hamamatsu, Shizuoka 4328561, Japan
关键词
alloy design; electronic structure of metals and alloys; defects; point defects; Site occupancy; ab-initio calculations;
D O I
10.1016/j.intermet.2006.01.008
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The present and subsequent papers give ab initio data for the study of the stability of the atomic structures of Al-rich AIX (X-ScZn) alloys, including the AlMn quasicrystal. We consider the minority elements of alloys as impurities and divide the cohesive energies of AIX alloys into four components :(i) cohesive energies of Al and X; (ii) solution energies of X in Al; (iii) X-X interaction energies (IEs) in Al; (iv) many-body IEs of X-agglomerates in Al. In the present paper, we show the calculated results for (i), (ii), 1st-neighbor X-X IEs (one part of (iii)) and X-Vacancy IEs in AI and discuss quantitatively the fundamental features of the interatomic interactions characteristic to the Al-rich AIX alloys: (1) the sp-d interaction of X(=Sc-Ni) with neighboring Al atoms is stronger than the d-d interaction of the 1st-neighbor X-X; (2) Al atoms in the Al-rich AIX alloys may be rearranged easily on the condition that electron density does not change very much because of the strong free-electron character of Al sp-electrons. Both results suggest that the atomic structures of Al-rich AIX (X=Sc-Ni) are mainly determined by the medium-ranged and oscillating X-X interactions, due to the sp-d interaction of Al-X. (c) 2006 Elsevier Ltd. All rights reserved.
引用
收藏
页码:908 / 912
页数:5
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