Effect of transition-metal substitution on electronic and mechanical properties of Fe3Al: First-principles calculations
作者： Xue-lian Niu , Li-jiu Wang
DOI: 10.1016/J.COMMATSCI.2011.09.015
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摘要: Abstract First-principles method based on the density functional theory was introduced to investigate effect of impurity Cr or Ni site preference, mechanical properties Fe3Al. Formation enthalpy calculations show that atoms prefer stay at FeI sites while occupy FeII sites. Our investigations find Fe2NiAl has lower B/G (bulk modulus/shear modulus) and Poisson’s ratio compared other (Fe3−yXy)Al alloys, which turns out be a brittle alloy. The analysis states charge population indicate plasticity Fe3Al can improved by transition-metal doping.
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