Computational BCC Refractory High-Entropy Alloys

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.

Our Team

This team is composed entirely of Materials Engineering students and faculty.

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Paul Neuburger


Paul is a 4th year Materials Engineer. He likes casting and ringmaking.


The team would like to acknowledge the senior project advisor, Dr. Mohsen Kivy, as well as the Materials Engineering Department for their help and support. The team would also like to acknowledge the support and assistance by the third year MATE students Tiffany Foo and Rachel Potratz.

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