Theoretical investigation on electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys

被引：13
作者：
Dong, L. M. [1 ,2 ]
Han, Z. D. [1 ,2 ]
Wang, Y. L. [1 ]
Li, W. [1 ]
Zhang, X. Y. [1 ]
机构：
[1] Harbin Univ Sci & Technol, Coll Mat Sci & Engn, Harbin 150040, Peoples R China
[2] Harbin Univ Sci & Technol, Minist Educ, Key Lab Engn Dielect & Its Applicat, Harbin 150080, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 14期
关键词：
Al alloys; Defect formation; Elastic constants; TOTAL-ENERGY CALCULATIONS; ELASTIC PROPERTIES; THERMAL-EXPANSION; PHASE-STABILITY; 1ST-PRINCIPLES; TRANSITION; BEHAVIOR; NI3AL; WEAR; MGO;
D O I：
10.1016/j.ssc.2012.03.037
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys are investigated using the first-principles calculations. Equilibrium structural parameters and mechanical parameters such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio and anisotropy are calculated and agreed well with experimental values. Effects of point defects on the electronic structures and mechanical properties of such cubic phases are further analyzed and discussed in view of the charge density and the density of states. (C) 2012 Elsevier Ltd. All rights reserved.
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收藏
页码：1263 / 1269
页数：7
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