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Calculation of open and closed system elastic coefficients for multicomponent solids

机译：多组分固体开闭系统弹性系数的计算

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摘要

Thermodynamic equilibrium in multicomponent solids subject to mechanical stresses is a complex nonlinear problem whose exact solution requires extensive computations. A few decades ago, Larche and Cahn proposed a linearized solution of the mechanochemical equilibrium problem by introducing the concept of open system elastic coefficients [Acta Metall. 21, 1051 (1973)]. Using the Ni-Al solid solution as a model system, we demonstrate that open system elastic coefficients can be readily computed by semigrand canonical Monte Carlo simulations in conjunction with the shape fluctuation approach. Such coefficients can be derived from a single simulation run, together with other thermodynamic properties needed for prediction of compositional fields in solid solutions containing defects. The proposed calculation approach enables streamlined solutions of mechanochemical equilibrium problems in complex alloys. Second order corrections to the linear theory are extended to multicomponent systems.
机译：受机械应力作用的多组分固体中的热力学平衡是一个复杂的非线性问题，其精确解需要大量的计算。几十年前，Larche和Cahn通过引入开放系统弹性系数的概念，提出了一个机械化学平衡问题的线性化解决方案。 21，1051（1973）]。使用Ni-Al固溶体作为模型系统，我们证明了通过半经典正则蒙特卡罗模拟结合形状波动方法可以轻松计算出开放系统的弹性系数。可以从单个模拟运行中得出这些系数，以及预测包含缺陷的固溶体中组成场所需的其他热力学性质。所提出的计算方法可以简化复杂合金中机械化学平衡问题的求解。线性理论的二阶校正扩展到多组件系统。

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