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

合金化是改善Fe ₃ Al合金的组织和力学性能的主要方法之一。在这里，第一性原理计算用于研究合金元素对Fe ₃ Al的稳定性以及弹性，脆性或延性和热力学性质的影响。考虑了六个合金元素Cr，Mn，Mo，Ni，Ti和V。结果表明，这些元素在Fe ₃ Al中稳定。V-掺杂的Fe ₃ Al具有比TM-掺杂的Fe更热力学稳定性₃的Al。重要的是，掺杂Fe ₃含有过渡金属Cr，Mo和Ni的Al可以提高化合物的韧性。化合物的三维（3D）表面轮廓及其杨氏模量的平面投影显示出显着的方向依赖性。利用状态和键总数的总密度来说明电子结构和化学键特征。V掺杂后的德拜温度要比单独的Fe ₃ Al高。此外，计算出化合物的声速各向异性。因此，我们预测合金化V不仅可以增强机械性能，而且可以改善Fe ₃ Al的热力学性能。