ProME: An integrated computational platform for material properties at extremes and its application in multicomponent alloy design

Abstract

We have built an integrated computational platform for material properties at extreme conditions, Professional Materials at Extremes (ProME) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures up to tens of thousands of Kelvin, high pressures up to millions of atmospheres, and high strain rates up to millions per second. A series of software packages have been developed and integrated into ProME v1.0, including AI-based crystal search for crystal structure search under pressure, similar atomic environment for disordered configuration modeling, Multiphase Fast Previewer by Mean-Field Potential for multiphase thermodynamic properties, High-throughput Toolkit for Elasticity Modeling for thermo-elastic properties, TRansport at Extremes for electrical and thermal conductivity, High plastic phase model software for phase-field simulation of microstructure evolution under high strain rates, and AutoCalphad for modeling and optimization of phase diagrams with variable compositions. ProME v1.0 has been applied to design the composition of the quaternary alloys Platinum-Iridium-Aluminum-Chromium (Pt-Ir-Al-Cr) for engine nozzles of aerospace attitude-orbit control, achieving high-temperature strength comparable to the currently used Pt-Ir alloys but with significantly reduced costs for raw materials. ProME offers crucial support for advancing both fundamental scientific understanding and industrial innovation in materials research and development.