Abstract The stability and the mechanical properties of β type Ti1-xFex binary alloys were systematically studied by means of first-principles calculations based on the density functional theory. Our results have demonstrated that the Ti1-xFex alloys in our consideration are stabilized as β phase and the formation energy decrease with the increase of alloy element Fe content. It is found that the mechanical parameters, such as Young's modulus E , shear modulus G and bulk modulus B almost linearly increase when the concentration of alloy element Fe increase for x ranging from 0.0625 to 0.5. Differently, the Poisson's ratio ν is decreased monotonously with the increase of Fe content. According to the stretching model, we have shown that the tensile strength of the Ti1-xFex alloys is significantly enhanced when we increase the concentration of the alloy element of Fe. The enhancement of the tensile strength is mainly contributed from the improvement of bond strength between Ti–Fe induced by the concentration of Fe according to analysis of the charge density and electron localization function. Our results indicate an effective way to improve the tensile strength as well as the toughness of Ti-based alloy for the application in aerospace industry and marine engineering.

中文翻译：

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钛基合金引入合金元素Fe提高抗拉强度

摘要 基于密度泛函理论，通过第一性原理计算，系统地研究了β型Ti1-xFex二元合金的稳定性和力学性能。我们的结果表明，我们考虑的 Ti1-xFex 合金稳定为 β 相，并且形成能随着合金元素 Fe 含量的增加而降低。发现当合金元素Fe的浓度在0.0625至0.5的范围内增加时，力学参数，如杨氏模量E、剪切模量G和体积模量B几乎线性增加。不同的是，泊松比 ν 随 Fe 含量的增加而单调减小。根据拉伸模型，我们已经表明，当我们增加 Fe 合金元素的浓度时，Ti1-xFex 合金的抗拉强度显着提高。根据电荷密度和电子定域函数的分析，拉伸强度的提高主要是由于 Fe 浓度引起的 Ti-Fe 之间键强度的提高。我们的研究结果表明，提高钛基合金在航空航天工业和海洋工程中的抗拉强度和韧性是一种有效的方法。