Imperial College London
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ProfessorAndrewHorsfield

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
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Location

 

Bessemer B331Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Xu:2015:10.1016/j.jallcom.2015.07.289,
author = {Xu, W and Horsfield, AP and Wearing, D and Lee, PD},
doi = {10.1016/j.jallcom.2015.07.289},
journal = {Journal of Alloys and Compounds},
pages = {228--238},
title = {First-principles calculation of Mg/MgO interfacial free energies},
url = {http://dx.doi.org/10.1016/j.jallcom.2015.07.289},
volume = {650},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Interfacial free energies strongly influence many materials properties, especially for nanomaterials that have very large interfacial areas per unit volume. Quantitative evaluation of interfacial free energy by means of computer simulation remains difficult in these cases, especially at finite temperature. Density Functional Theory (DFT) simulation offers a robust way to compute both the energies and structures of the relevant surfaces and interfaces at the atomic level at zero Kelvin, and can be extended to finite temperatures in solids by means of the harmonic approximation (HA). Here we study the Mg/MgO interface, employing DFT calculations within the HA to obtain its key physical properties. We calculate the free energies of several key surfaces/interfaces when the temperature (T) increases from 0 K to 800 K, finding that all free energies decrease almost linearly with T. We have considered two surfaces, Mg(0001) (0.520–0.486 J/m2), and MgO(100) (0.86–0.52 J/m2), and two Mg(0001)//MgO(100) interfaces with the Mg–Mg and Mg–O stacking sequences at the interface planes (1.048–0.873 J/m2 and 0.910 to 0.743 J/m2 respectively). Using these values we determine the interfacial free energy as a function of temperature and size for MgO nanoparticles in solid Mg, an important metal matrix nanocomposite material.
AU  - Xu,W
AU  - Horsfield,AP
AU  - Wearing,D
AU  - Lee,PD
DO  - 10.1016/j.jallcom.2015.07.289
EP  - 238
PY  - 2015///
SN  - 1873-4669
SP  - 228
TI  - First-principles calculation of Mg/MgO interfacial free energies
T2  - Journal of Alloys and Compounds
UR  - http://dx.doi.org/10.1016/j.jallcom.2015.07.289
UR  - http://hdl.handle.net/10044/1/25650
VL  - 650
ER  -
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