FeTiCoNiVCrMnCuAl系高熵合金中金属间化合物的第一性原理计算(英文)

利用第一性原理研究FeTiCoNiVCrMnCuAl系高熵合金中常见的金属间化合物的结构、电子和弹性性质。形成焓和结合能计算结果表明:FeTi、Fe2Ti、AlCrFe2、Co2Ti、AlMn2V和Mn2Ti相有可能在高熵合金形成的过程中出现。进一步研究发现,FeTi、Fe2Ti、AlCrFe2、Co2Ti和AlMn2V相具有较高的剪切模量和弹性模量,在高熵合金中可能作为增强相增加合金的强度。通过研究分波的态密度来揭示中间相的键合作用,并研究p-d杂化的强度,揭示中间相的弹性特征的潜在机理。

First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy

The structural,electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy were investigated by the first principles calculation.The calculation results of formation enthalpy and cohesive energy show that FeTi,Fe2Ti,AlCrFe2,Co2Ti,AlMn2V and Mn2Ti phases may form in the formation process of the alloy.Further studies show that FeTi,Fe2Ti,AlCrFe2,Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy.In addition,the partial density of states was investigated for revealing the bonding mode,and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.