Understanding the phase stability in multi-principal-component AlCuFeMn alloy

TL;DR

This study uses first-principles calculations and molecular dynamics to predict phase stability in a complex AlCuFeMn alloy, aligning well with experimental data and aiding future phase prediction in similar systems.

Contribution

It introduces a combined computational approach using DFT and AIMD to accurately predict phase evolution and elemental segregation in multi-principal-component alloys.

Findings

Predicted phase stability at 300K matches experimental observations.

Method effectively captures temperature-dependent phase evolution.

Elemental segregation behavior was successfully modeled.

Abstract

Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability in equimolar AlCuFeMn multi-principal-component alloy (MPCA) was predicted using complementary first-principles density functional theory (DFT) calculations, and ab-initio molecular dynamics (AIMD) simulations. Temperature evolution of completely disordered, partially ordered, and completely ordered phases was examined based on Gibbs free energy. Configurational, electronic, vibrational, and lattice mismatch entropies were considered to compute the Gibbs free energy of the competing phases. Additionally, elemental segregation was studied using ab-initio molecular dynamics (AIMD). The predicted results at 300K align well with room-temperature experimental observations using x-ray diffraction, scanning and transmission electron microscopy on a sample prepared using commercially available pure elements. The adopted method could help in predicting plausible phases in other MPCA systems with complex phase stability.