标题： 局部结构弛豫的混合展开 显示英文标题

标题： Hybrid expansions for local structural relaxations

摘要： 在一个模型中，将对势与团簇展开方法相结合，以更好地描述结构弛豫的替代合金的热力学性质。 从理想晶体位置出发的结构弛豫的影响以及有序化的影响由依赖于原子间距离的对势来描述，而与三个或更多位点相关性的更细微的构型方面则纯粹在团簇展开形式中进行描述。 在团簇变分方法或蒙特卡洛方法的背景下实现这种混合展开，提高了从第一性原理建模合金相稳定性的能力。 显示英文摘要

摘要： A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the ideal crystal positions, and the effect of ordering is described by interatomic-distance dependent pair potentials, while more subtle configurational aspects associated with correlations of three- and more sites are described purely within the cluster expansion formalism. Implementation of such a hybrid expansion in the context of the cluster variation method or Monte Carlo method gives improved ability to model phase stability in alloys from first-principles.