Surface energies of elemental crystals

TLDR

Surface energy, a key property of crystal facets, governs phenomena such as segregation, roughening, catalysis, and equilibrium shape, and its effects are amplified at the nanoscale where high surface‑to‑volume ratios alter material behavior. This study introduces the largest database of calculated surface energies for elemental crystals, outlining its construction and providing access for future materials design. The database compiles surface energies for over 100 polymorphs of roughly 70 elements, up to Miller indices 2 or 3, incorporates common reconstruction schemes, and has been rigorously validated and is designed to be systematically improvable.

Abstract

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.