期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 650, 期 -, 页码 564-571出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2015.08.035
关键词
Disordered systems; Thermodynamic properties; Computer simulations; Phonons; Special quasi-random structure
资金
- Basic Research Project of the Korea Institute of Geoscience and Mineral Resources (KIGAM) - Ministry of Science, ICT and Future Planning of Korea
In theoretical calculations, expressing the random distribution of atoms in a certain crystal structure is still challenging. The special quasi-random structure (SQS) model is effective for depicting such random distributions. The SQS model has not been applied to semi-empirical thermodynamic calculations; however, Debye-Gruneisen theory (DGT), a semi-empirical method, was used here for that purpose. The model reliability was obtained by comparing supercell models of various sizes. The results for chemical bonds, pair correlation, and elastic properties demonstrated the reliability of the SQS models. Thermodynamic calculations using density functional perturbation theory (DFPT) and DGT assessed the applicability of the SQS models. DGT and DFPT led to similar variations of the mixing and formation energies. This study provides guidelines for theoretical assessments to obtain the reliable SQS models and to calculate the thermodynamic properties of numerous materials with a random atomic distribution. (C) 2015 Elsevier B.V. All rights reserved.
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