The project, led by Professor Keivan Esfarjani, with Bikash Timalsina as the graduate student, focuses on investigating the thermal properties of high-entropy alloys (HEAs) using molecular dynamics (MD) simulations.
- Utilized the GPUMD package, Python, MATLAB, and Linux commands for simulation tasks.
- GPUMD package provided efficient MD simulation capabilities.
- Python and MATLAB facilitated data analysis and visualization.
- Linux commands were used to manage and execute simulations on the UVA Rivanna supercomputer.
- Conducted over 30 thermal simulations for MgNiO and HEO alloys.
- Optimized simulations with various combinations of driving forces and runtimes for each alloy.
- Repeated the process for different temperature ranges.
- Generated numerous graphs for each simulation of different alloys at different temperature to visualize thermal conductivity and spectral heat currents over the production time.