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Title : 大连理工大学（土木水力学院） 建筑材料研究所 所长 大连理工大学建筑能源技术研究中心 主任 辽宁省复合材料学会常务副理事长兼秘书长 政协辽宁省委员会委员 “建筑技术与应用”“混凝土”和“国外连建材科技“等杂志编委
Title of Paper:Effect of transition-metal substitution on electronic and mechanical properties of Fe3Al: First-principles calculations
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Date of Publication:2012-02-01
Journal:COMPUTATIONAL MATERIALS SCIENCE
Included Journals:SCIE、EI
Volume:53
Issue:1
Page Number:128-132
ISSN No.:0927-0256
Key Words:First-principles; Fe-Al alloy; Electronic structure; Elastic property
Abstract: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.
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