Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods
نویسندگان
چکیده
منابع مشابه
Uncovering compounds by synergy of cluster expansion and high-throughput methods.
Predicting from first-principles calculations whether mixed metallic elements phase-separate or form ordered structures is a major challenge of current materials research. It can be partially addressed in cases where experiments suggest the underlying lattice is conserved, using cluster expansion (CE) and a variety of exhaustive evaluation or genetic search algorithms. Evolutionary algorithms h...
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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 2010
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja9105623