Issue 7, 2005
From the journal:

Journal of Materials Chemistry

Monte Carlo simulation of GaN/InN mixtures

John A. Purton,*a   Mikhail Yu. Lavrentiev†b  and  Neil L. Allanb  

* Corresponding authors

a CCLRC, Daresbury Laboratory, Warrington, WA4 4AD, UK
E-mail: j.a.purton@dl.ac.uk
Fax: 44 1925 60388
Tel: 44 1925 603785

b School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK
Fax: 44 117 925 1295
Tel: 44 117 928 8308

Abstract

Exchange Monte Carlo calculations in the semi-grand canonical ensemble are used to determine the mixing properties of GaN and InN in both the wurtzite and zinc blende structures. Inter-atomic potentials are obtained via empirical fitting to the experimental, bulk properties of the end member materials. The difference in structure is reflected in the variation of the enthalpy of mixing with composition and phase diagrams for the hexagonal and cubic phases. The calculated consolute temperature is ≈1725 K, in line with previous calculations. The calculated phase diagrams for the two structures are markedly asymmetric with the maximum in the binodals lying markedly on the Ga rich side. Our results are compared with available experimental data.

Graphical abstract: Monte Carlo simulation of GaN/InN mixtures

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Article information

DOI
https://doi.org/10.1039/B409770J
Article type
Paper
Submitted
28 Jun 2004
Accepted
01 Nov 2004
First published
02 Dec 2004

J. Mater. Chem., 2005,15, 785-790

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Monte Carlo simulation of GaN/InN mixtures

J. A. Purton, M. Yu. Lavrentiev and N. L. Allan, J. Mater. Chem., 2005, 15, 785 DOI: 10.1039/B409770J

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