衍生结构的生成：算法及应用
Generating derivative structures: Algorithm and applications
摘要：
我们提出了一个算法生成所有衍生超结构-任意父结构和任意数量的原子类型。该算法以几何无关的方式枚举超晶格和原子构型。关键概念是使用与每个超晶格相关的商群来确定所有唯一的原子构型。该算法的运行时间与发现的独特结构的数量成线性关系，我们展示了几个应用程序，演示了如何将该算法用于材料设计问题。我们预测了Cd-Pt和Pd-Pt体系中一种全新的晶体结构，以及富Pd和富Pt二元体系中几种新的基态。
英文摘要：
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found. We show several applications demonstrating how the algorithm can be used in materials design problems. We predict an altogether new crystal structure in Cd-Pt and Pd-Pt, and several new ground states in Pd-rich and Pt-rich binary systems.
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