期刊
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION
卷 41, 期 4, 页码 538-549出版社
SPRINGER
DOI: 10.1007/s11669-020-00823-3
关键词
Ce-O-N compounds; computational studies; data mining; global optimization; structure prediction
资金
- Projekt DEAL
- Ministry of Education, Science and Technological Development of Serbia [III45012]
Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable atT = 0 K. The energy landscape of Ce(2)ON(2)has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure,alpha-Ce2ON2, is predicted to be similar to the AlCo(2)Pr(2)structure type.
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