From ergodicity to extended phase diagrams |
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Authors: | Woodley Scott M Sokol Alexey A |
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Affiliation: | Department of Chemistry, University College London, UK. scott.woodley@ucl.ac.uk |
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Abstract: | Structure prediction of stable and metastable phases is put on equal footing for the first time, with a solid thermodynamical background. How to estimate the lifetime of metastable phases is demonstrated by recent groundbreaking work of Jansen, Pentin, and Sch?n. At the heart lies the exploration of the Gibbs free-energy landscapes and the extended phase diagrams for complex systems. |
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Keywords: | ab initio calculations metastable phases phase diagrams structure prediction |
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