- Effect of transition-metal substitution on electronic and mechanical properties of Fe3Al: First-principles calculations
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- 论文类型： 期刊论文
- 发表时间： 2012-02-01
- 发表刊物： COMPUTATIONAL MATERIALS SCIENCE
- 收录刊物： SCIE、EI
- 卷号： 53
- 期号： 1
- 页面范围： 128-132
- ISSN号： 0927-0256
- 关键字： First-principles; Fe-Al alloy; Electronic structure; Elastic property
- 摘要： First-principles method based on the density functional theory was introduced to investigate the effect of impurity Cr or Ni on the site preference, mechanical properties of Fe3Al. Formation enthalpy calculations show that Cr atoms prefer to stay at Fe-I sites while Ni atoms occupy Fe-II sites. Our investigations find that Fe2NiAl has lower B/G (bulk modulus/shear modulus) and Poisson's ratio compared to other (Fe-3 X-y(y))Al alloys, which turns out to be a brittle alloy. The analysis of density of states and charge population indicate that the plasticity of Fe3Al can be improved by transition-metal doping. (C) 2011 Elsevier B.V. All rights reserved.
