First-principles study on the site preference of Dy in B2 NiAl

被引：14
|
作者：
Wu, Hongli [1 ]
Guo, Hongbo [1 ]
Gong, Shengkai [1 ]
机构：
[1] Beijing Univ Aeronaut & Astronaut, Sch Mat Sci & Engn, Beijing Key Lab Adv Funct Mat & Thin Film Technol, Beijing 100191, Peoples R China
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2010年 / 492卷 / 1-2期
基金：
中国国家自然科学基金;
关键词：
Intermetallics; NiAl; Site preference; First principle calculations; Electronic structure; Mechanical property; TRANSITION-METAL ELEMENTS; THERMAL POINT-DEFECTS; MECHANICAL-PROPERTIES; EUTECTIC ALLOY; COMPRESSIVE PROPERTIES; OXIDATION BEHAVIOR; ELASTIC PROPERTIES; MICROSTRUCTURE; TEMPERATURE; IMPROVEMENT;
D O I：
10.1016/j.jallcom.2009.11.077
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 site preference behavior of Dy in B2 NiAl was investigated by a combination of the first-principles and statistical-mechanical Wagner-Schottky method. At T=0 K, the site occupation of Dy in B2 NiAl is highly stoichiometric-dependent, whereas, Dy showing a consistent preference for the Al sublattices in three types of B2 NiAl at temperatures higher than 300 K. The density of states (DOS) and Mulliken bond population calculations show that the interactions between Al (s, p) electrons and Ni (d) electrons are much stronger in the Dy-doped NiAl than those in pure NiAl, which could be responsible for the improvement of mechanical properties of the Dy-doped NiAl. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：295 / 299
页数：5
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