The effect of pressure on the interaction parameters (enthalpy of mixing) of face-centered cubic (FCC) and body-centered cubic (BCC) binary solid solution phases has been investigated using atomistic simulations at 0 K based on semi-empirical interatomic potentials (the second nearest-neighbour modified embedded-atom method: 2NN MEAM). First, it is confirmed that the 2NN MEAM interatomic potentials reproduce the pressure dependence of enthalpy and molar volume of pure elements in excellent agreement with thermodynamic modelling and experimental data. The prediction of pressure dependence is then extended to binary solid solutions. It is shown that the pressure dependence of binary interactions is clearly correlated with the sign of excess volume of corresponding solid solution phases. That is, the enthalpy of mixing shifts toward the positive direction with pressure if the excess volume shows a positive deviation from the linear average of constituent elements, while it shifts toward the negative direction in the opposite case. The results can be interpreted well by the functional form for the pressure dependence of Gibbs free energy of solution phases. An atomistic computational approach to estimate the pressure dependence of the excess volume of solution phases is also proposed.

已经使用基于半经验原子间势的 0 K 原子模拟研究了压力对面心立方 (FCC) 和体心立方 (BCC) 二元固溶体相相互作用参数（混合焓）的影响。第二个最近邻修改嵌入原子方法：2NN MEAM）。首先，证实 2NN MEAM 原子间势能再现纯元素的焓和摩尔体积的压力依赖性，与热力学模型和实验数据非常吻合。然后将压力依赖性的预测扩展到二元固溶体。结果表明，二元相互作用的压力依赖性与相应固溶体相的过量体积标志明显相关。那是，如果过量体积与组成元素的线性平均值呈正偏差，则混合焓随压力向正方向移动，而在相反情况下则向负方向移动。结果可以通过溶液相的吉布斯自由能的压力依赖性的函数形式很好地解释。还提出了一种原子计算方法来估计溶液相的过量体积的压力依赖性。