Imperial College London
Portrait Picture

ProfessorAndrewHorsfield

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
//

Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
//

Location

 

Bessemer B331Royal School of MinesSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Xu:2016:10.1016/j.jallcom.2016.07.092,
author = {Xu, W and Horsfield, AP and Wearing, D and Lee, P},
doi = {10.1016/j.jallcom.2016.07.092},
journal = {Journal of Alloys and Compounds},
pages = {1233--1240},
title = {Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study},
url = {http://dx.doi.org/10.1016/j.jallcom.2016.07.092},
volume = {688},
year = {2016}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - In this work we use computer simulations to explain the variety of crystal orientations observed at interfaces between MgO and Mg when Mg single crystals are oxidized. Using first-principles density functional theory simulations we investigate the interfacial stability of MgO//Mg interfaces, and find that a combination of interfacial chemical bonding energy and epitaxial strain stored in the oxide layers can change the relative stability of competing MgO//Mg interfaces. We propose that a combination of the oxygen chemical potential at the interface plane and the epitaxial strain energy stored in the oxide layers is responsible for the differences in observed interfacial crystal orientations–a key insight for the design and development of Mg alloys reinforced by MgO particles.
AU  - Xu,W
AU  - Horsfield,AP
AU  - Wearing,D
AU  - Lee,P
DO  - 10.1016/j.jallcom.2016.07.092
EP  - 1240
PY  - 2016///
SN  - 1873-4669
SP  - 1233
TI  - Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study
T2  - Journal of Alloys and Compounds
UR  - http://dx.doi.org/10.1016/j.jallcom.2016.07.092
UR  - http://hdl.handle.net/10044/1/34561
VL  - 688
ER  -
Download