文章基本信息

标题：Surface energies of elemental crystals
本地全文：下载
作者：Richard Tran ; Zihan Xu ; Balachandran Radhakrishnan 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2016
卷号：3
DOI：10.1038/sdata.2016.80
语种：English
出版社：Nature Publishing Group
摘要：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 lead to properties that are significantly different from the bulk. In this work, we present the largest database of calculated surface energies for 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.