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Full-Text Articles in Physical Sciences and Mathematics
Structure Maps For Hcp Metals From First-Principles Calculations, Gus L. W. Hart, Ohad Levy, Stefano Curtarolo
Structure Maps For Hcp Metals From First-Principles Calculations, Gus L. W. Hart, Ohad Levy, Stefano Curtarolo
Faculty Publications
The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions based on clustering of simple physical parameters. Their usefulness depends on the availability of reliable data over the entire parameter space. Recent development of high-throughput methods opens the possibility to enhance these empirical structure maps by ab initio calculations in regions of the parameter space where the experimental evidence is lacking or not well characterized. In this paper we construct enhanced maps for …
Structure-Property Maps And Optimal Inversion In Configurational Thermodynamics, Gus L. W. Hart, Björn Arnold, Alejandro Díaz Ortiz, Helmut Dosch
Structure-Property Maps And Optimal Inversion In Configurational Thermodynamics, Gus L. W. Hart, Björn Arnold, Alejandro Díaz Ortiz, Helmut Dosch
Faculty Publications
Cluster expansions of first-principles density-functional databases in multicomponent systems are now used as a routine tool for the prediction of zero- and finite-temperature physical properties. The ability of producing large databases of various degrees of accuracy, i.e., high-throughput calculations, makes pertinent the analysis of error propagation during the inversion process. This is a very demanding task as both data and numerical noise have to be treated on equal footing. We have addressed this problem by using an analysis that combines the variational and evolutionary approaches to cluster expansions. Simulated databases were constructed ex professo to sample the configurational space in …