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

TL;DR

This study employs high-throughput ab initio calculations to predict and analyze the low-temperature phase diagrams of several binary alloy systems, providing insights into their stability and structure.

Contribution

It introduces a comprehensive computational approach to predict low-temperature phases of specific alloy systems, advancing materials design and understanding.

Findings

Identified stable phases at low temperatures for all studied systems.

Provided detailed stability information for experimentally observed phases.

Enhanced understanding of phase relationships in 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. Keywords: Binary Alloys, Ab initio, Intermetallics, Transition Metals, Structure Prediction, Phase Stability, Magnesium, Indium, Bismuth, Antimony.