论文标题
对称关系数据库及其在铁电材料中的应用发现
Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery
论文作者
论文摘要
在材料研究中，理解固相过渡中发生的原子机制的能力至关重要。为了研究原子量表的位移相变，我们已经实施了一种数值算法来自动检测任何两个候选晶体结构之间的对称关系。使用此算法，我们从整个材料项目数据库中系统地筛选所有可能的极性非极性结构对，并建立一个具有密切对称关系的$ \ sim $ 4500对的数据库。这些对可以通过与小原子位移的连续相变连接。从这个数据库中，我们确定了过去从未报道过的几种新的铁电材料。除了筛选铁电材料外，对称关系数据库还可以用于其他区域，例如材料结构预测和新材料发现。
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical algorithm to automate the detection of the symmetry relations between any two candidate crystal structures. Using this algorithm, we systematically screen all possible polar-nonpolar structure pairs from the entire Materials Project database and establish a database of $\sim$4500 pairs that possess a close symmetry relation. These pairs can be connected through a continuous phase transition with small atomic displacements. From this database, we identify several new ferroelectric materials that have never been reported in the past. In addition to the screening of ferroelectric materials, the symmetry relation database may also be used for other areas, such as material structure prediction and new materials discovery.
