Engineering Chemical Short-Range Order via Atomistic Simulations

• Grant number: 25/08513-4
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: November 14, 2025
• End date: October 31, 2026
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Physical Metallurgy
• Principal Investigator: Francisco Gil Coury
• Grantee: Guilherme Cardeal Stumpf
• Supervisor: Rodrigo Freitas
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Institution abroad: Massachusetts Institute of Technology (MIT), United States
• Associated to the scholarship: 23/07403-5 - Short-Range Order (SRO) in medium and high entropy alloys: design and characterization, BP.DR

Abstract

Research on chemical short-range order (CSRO) is advancing materials sciencethrough cutting-edge microstructural characterization techniques, such as synchrotronX-Ray-based experiments, 3D atom probe tomography, and 4D-STEM. In parallel,computational modeling plays a key role in describing CSRO and its evolution in alloys.However, limitations in direct CSRO detection, structural detail, and the physical fidelityof atomistic simulations (AS) still leave many questions open. However, combiningexperiments with computational methods enables more comprehensive insights. Thisproject focuses on applying AS to complement the extensive experimental resultsalready obtained. A research internship is proposed with Dr. Rodrigo Freitas, in theFreitas Research Group, at MIT's Department of Materials Science & Engineering. Thegroup is specialized in AS, particularly by using machine learning interatomic potentials(MLIAPs), which offer high fidelity at low computational cost. The proposed activitiesstart with training AS with MLIAPs by reproducing previous results. Then, performingsimulations for equiatomic CrCoNi to parallel in-situ dilatometry data to solve thethermodynamic nature of CSRO. Finally, non-equiatomic alloys will be explored toassess how mixing enthalpies influence CSRO formation. (AU)