Email this article Ab Initio Simulation of Magnesium Surface Oxidation
- Authors: Saleev V.A.1, Shipilova A.V.1
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Affiliations:
- Samara National Research University
- Issue: Vol 45, No 10 (2018)
- Pages: 311-313
- Section: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228782
- DOI: https://doi.org/10.3103/S1068335618100068
- ID: 228782
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Abstract
Clean surface properties and oxygen adsorption on the magnesium crystal surface are simulated within the density functional theory methods in the CRYSTAL14 package. Magnesium surface energies for various crystallographic planes are determined. Electron work functions, interplane distances near the (001) surface, and molecular oxygen adsorption energies are calculated for various planes.
About the authors
V. A. Saleev
Samara National Research University
Author for correspondence.
Email: saleev@samsu.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086
A. V. Shipilova
Samara National Research University
Email: saleev@samsu.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086
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