Effects of transition metal (Cr, Mn, Mo, Ni, Ti, and V) doping on the mechanical, electronic and thermal properties of Fe3Al

摘要: Abstract Alloying is one of the main ways to improve structure and mechanical properties Fe3Al alloys. Here, first–principles calculations are used study influence alloying elements on stability elastic, brittle–or–ductile thermodynamic Fe3Al. Six elements, Cr, Mn, Mo, Ni, Ti, V, considered. The results reveal that these stable in V–doped has more than TM–doped Importantly, doping with transition metals Ni can toughness compounds. three–dimensional (3D) surface profiles their planar projections Young's modulus for compounds show significant directional dependence. total density states bond populations utilized illustrate electronic structures chemical bonding characteristics. Debye temperature after V–doping larger alone. Moreover, sound velocity anisotropy calculated. Therefore, we predict V not only enhances but also improves