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...表面能（surface energy）是晶体不同晶面的基本属性，对于理解表面偏析、表面粗糙化、催化活性以及晶体平衡形貌等多种现象至关重要。此类表面现象在纳米尺度尤为关键，高比表面积会使材料表现出与块体显著不同的特性。本研究构建了目前已公开的规模最大的单质晶体表面能计算数据库。该数据库涵盖约70种元素的100余种晶型（polymorphs），针对非立方晶系与立方晶系的晶体，分别收录了最高米勒指数（Miller index）为2和3的晶面表面能数据；同时纳入了已被广泛认可的表面重构（surface reconstruction）方案。该数据库具备系统性完善的潜力，并已针对现有可获取的实验与计算数据完成了严格验证。本文将阐述构建该数据库所采用的方法学，以及其使用方式……