A method based on object kinetic Monte Carlo that can account for segregation and precipitation in metallic alloys in the presence of both vacancies and self-interstitials is presented. Here the model has been applied specifically to FeCr alloys, but could be used for other alloys with proper parametrization. The model is based on the division of the simulation box into cells where only the local concentration of the alloy is considered and not the explicit location of each alloy atom, in a mean field type of approach. This concentration, together with those of neighboring cells, is used to bias defect migration taking into account the proper thermodynamics of the alloy at hand and the stiffness coefficient to include neighboring effects. The novelty of this implementation is, among other things, the explicit description of mixed pairs of point defects with the alloy element: vacancy-Cr (VCr) and self-interstitial-Cr (ICr) whenever necessary. This explicit description allows the temperature dependence of defect evolution to be correctly reproduced. In this paper we present the model in detail for the particular case of processes that take place in the presence of vacancies, to show the robustness and applicability of this method.

提出了一种基于对象动力学蒙特卡罗的方法，该方法可以解释在存在空位和自填隙的情况下金属合金中的偏析和沉淀。此处该模型已专门应用于 FeCr 合金，但也可用于具有适当参数化的其他合金。该模型基于将模拟框划分为单元，其中仅考虑合金的局部浓度，而不考虑每个合金原子的明确位置，采用平均场类型的方法。考虑到手头合金的适当热力学和刚度系数以包括相邻效应，该浓度与相邻单元的浓度一起用于偏置缺陷迁移。这种实现的新颖之处在于，除其他外，明确描述混合对点缺陷与合金元素：空位铬 (VCr) 和自填隙铬 (ICr) 必要时。这种明确的描述允许正确再现缺陷演变的温度依赖性。在本文中，我们详细介绍了在存在空缺的情况下发生的特定过程的模型，以展示该方法的稳健性和适用性。