VESTA

This project simulated the formational energy and equilibrium phases of body-centered cubic (BCC) refractory high-entropy alloys (HEAs). Perfect crystal supercells were generated in a random and special quasirandom (SQS) atomic placement. Generated perfect crystals were modified to have either a vacancy or an interstitial carbon atom. Total energy for each structure was then calculated. After, phase diagrams were calculated for the equi-atomic HEAs. The software used for simulating included nanoHUB, BURAI, and Thermo-Calc.