A fast atomistic approach to finite-temperature surface elasticity of crystalline solids
OPEN ACCESS
Author / Producer
Date
2022-07
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
OPEN ACCESS
Data
Rights / License
Abstract
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomena associated with surfaces such as evaporation and adsorption. Studying surface energies at finite temperatures is therefore of immense interest for nanoscale applications. However, calculating surface energies and derived quantities from atomistic ensembles is usually limited to zero temperature or involves cumbersome thermodynamic integration techniques at finite temperature. Here, we illustrate a computational technique to identify the energy and elastic properties of surfaces of solids at non-zero temperature based on a Gaussian phase packets (GPP) approach (which in the isothermal limit coincides with a maximum-entropy formulation). Using this technique, we investigate the effect of temperature on the surface properties of different crystal faces for six pure metals – copper, nickel, aluminium, iron, tungsten and vanadium – thus covering both FCC and BCC lattice structures. While the obtained surface energies and stresses usually show a decreasing trend with increasing temperature, the elastic constants do not show such a consistent trend across the different materials and are quite sensitive to temperature changes. Validation is performed by comparing the obtained surface energy densities of selected BCC and FCC materials to those calculated via molecular dynamics.
Permanent link
Publication status
published
Editor
Book title
Journal / series
Volume
211
Pages / Article No.
111511
Publisher
Elsevier
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Surface energy; Elasticity; Statistical mechanics; Gaussian Phase Packet; Molecular Dynamics; Quasicontinuum
Organisational unit
09600 - Kochmann, Dennis / Kochmann, Dennis
Notes
Funding
770754 - Decoding the Mechanics of Metals by Coarse-Grained Atomistics (EC)