论文标题
一般的晶格和基础形式主义，实现了晶体学相空间的有效和离散的探索
A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space
论文作者
论文摘要
三维晶格是固态物理学的基础。具有原子基础的晶格的描述构成了必要的信息，以预测固相性质和进化。在这里，我们提出了一种用于系统探索晶体学相空间的新算法。加上AB-Initio技术（例如密度功能理论），该算法为探索和调整材料行为的新方法提供了广泛的潜在应用：极性和磁性转换，Martensenitic相变，以及通常的材料稳定性。
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for systematically exploring crystallographic phase space. Coupled with ab-initio techniques, such as density functional theory, this algorithm offers a new approach for exploring and tuning materials behavior, with a broad range of potential applications: polar and magnetic transitions, martensitic phase transformations, and generally materials stability.
