Data from: Surface energies of elemental crystals

The surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal’s equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios leads to properties that are significantly different from the bulk. In this work, we present the largest database of the calculated surface energies of elemental crystals to date. This database contains the surface energies of more than 100 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. Well-known reconstruction schemes are also accounted for. The database is systematically improvable and has been rigorously validated against previous experimental and computational data where available. We will describe the methodology used in constructing the database, and how it can be accessed for further studies and design of materials.

表面能是晶体不同晶面的基础属性，对理解表面偏析、表面粗糙化、催化活性及晶体平衡形貌等诸多现象均具有关键意义。这类表面现象在纳米尺度下尤为重要：由于高比表面积效应，纳米材料的宏观性能与块体材料存在显著差异。
本研究构建了截至目前规模最大的单质晶体计算表面能数据库。该数据库涵盖约70种元素的100余种晶型的表面能数据，针对非立方晶系与立方晶系分别设置了最高密勒指数（Miller index）为2与3的晶面计算范围，同时纳入了主流的表面重构模型。该数据库具备可系统性优化的特性，且已针对现有可用的实验与计算数据完成了严格验证。
本文将详述该数据库的构建方法，以及如何通过该数据库开展后续材料研究与设计工作。