High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems
Stefano Curtarolo, Aleksey N. Kolmogorov, Franklin Hadley Cocks
Abstract
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb. For the experimentally observed phases in these systems we provide information about their stability at low temperatures. Keywords: Binary Alloys, Ab initio, Intermetallics, Transition Metals, Structure Prediction, Phase Stability, Magnesium, Indium, Bismuth, Antimony.
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