High-throughput ab initio analysis of the Bi–In, Bi–Mg, Bi–Sb, In–Mg, In–Sb, and Mg–Sb systems

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.

Link between structural and mechanical stability of fcc- and bcc-based ordered Mg–Li alloys

“…If the development of these alloys follows a path similar to Al alloys [4], using traditional trial and error methods and techniques, it would require a similar level of effort of many years. However, ab initio density functional theory (DFT) methods provide an opportunity to drastically accelerate materials research by efficiently predicting new phases and accurately describing their ground states [5].…”

Microstructure and mechanical properties of as-cast AZ31 with the addition of Sb

“…The investigations showed that the Sb-addition to ZA84 refined the ternary Mg 32 (Al, Zn) 49 phase, in addition to forming Mg 3 Sb 2 precipitates and the tensile properties at ambient and elevated temperatures increased with slight decrease in ductility. Using high-throughput ab initio calculations, Curtarolo et al [16] explored the low-temperature phase diagrams for Mg-Sb. The results of the calculation indicated that the phase ␣-Mg 3 Sb 2 -B5 2 was stable.…”

Guiding the experimental discovery of magnesium alloys

“…This includes most of the transition metals and several other alloys including some of industrial importance (e.g., Al, Ca). Although also systems of interest, Ag-Mg, Hf-Mg, InMg, and Li-Mg were not included because one or more of the authors have already reported HT ab initio data on these systems 5,10,11,22 . In the systems Al-, Ge-, and Si-Mg, anomalously low energies (many meV below the next lowest energies) were obtained for the Be 2 Zn structure.…”