Computational Simulation of High-Entropy Alloy Formation: Accelerating the Discovery of New Material

• Grant number: 24/15191-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: November 01, 2024
• End date: October 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Felipe David Crasto de Lima
• Grantee: Maria Eduarda de Oliveira Crist
• Host Institution: Centro Nacional de Pesquisa em Energia e Materiais (CNPEM). Ministério da Ciência, Tecnologia e Inovação (Brasil). Campinas , SP, Brazil

Abstract

The discovery of new materials is crucial for technological advancement, with applications ranging from rechargeable batteries to drug delivery systems. Among these materials, high-entropy alloys (HEAs) have attracted significant attention due to their unique properties, such as high mechanical strength, corrosion resistance, and catalytic capabilities. However, mapping the phase diagram and stability of HEAs is a challenging task due to the large number of possible elemental combinations. Computational methods, such as density functional theory (DFT), molecular dynamics (MD), and machine learning (ML), have become essential for predicting the properties and stability of these alloys. This project aims to enhance the theoretical exploration of HEAs by incorporating atomic interaction energies, which are often overlooked in traditional methods. We will develop algorithms to calculate pair interaction energies, analyze phase separation using statistical methods, and propose new HEAs with stable energy configurations. The project will utilize high-performance computing resources for DFT simulations, providing a deeper understanding of HEAs and accelerating the discovery of new materials with desirable properties.