Abstract A new approach which involves a diffuse multi-layer fault model coupled with a cluster approach to statistical mechanics (CASM) infrastructure has been developed to identify the proximate structure for the antiphase boundary (APB) on {111} planes in L12. We report a new structure, ‘ γ a ′ ’ which approximates the bonding environment of an APB better than a previously reported structure, ‘ω’. Density functional theory calculations were employed to predict the APB energies from structural energies of γ a ′ and L12 and were validated against estimations from supercell methods for several binary compounds. The implications of the discovery of the γ a ′ are discussed.

中文翻译：

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L12 化合物中 APB (111) 的新近似结构

摘要 一种涉及扩散多层断层模型的新方法与统计力学 (CASM) 基础设施的集群方法相结合，已被开发用于识别 L12 中 {111} 平面上反相边界 (APB) 的近似结构。我们报告了一种新结构“γ a ”，它比先前报道的结构“ω”更接近 APB 的键合环境。密度泛函理论计算被用来从 γ a ' 和 L12 的结构能量预测 APB 能量，并针对几种二元化合物的超级电池方法的估计进行验证。讨论了发现 γ a ' 的意义。