AI Article Synopsis
- The study investigates the (GaN)1-x(ZnO)x alloy by using Monte Carlo simulations to produce site-occupancy configurations based on a cluster expansion model.
- Significant local atomic coordinate relaxations are observed through density-functional calculations with a large supercell, and bond-length distributions are generated for critical configurations at x = 0.5.
- The research discusses the composition- and temperature-dependent short-range order (SRO) parameters, approximates entropy using pair distribution statistics, and proposes an empirical model linking bond length to local chemical environments.
Article Abstract
We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The configurationally averaged composition- and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. The entropy is approximated in terms of pair distribution statistics and thus related to SRO parameters. This approximate entropy is compared with accurate numerical values from MC simulations. An empirical model for the dependence of the bond length on the local chemical environments is proposed.
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| http://dx.doi.org/10.1088/0953-8984/26/27/274204 | DOI Listing |
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