|About this Abstract
||1st World Congress on High Entropy Alloys (HEA 2019)
||High Entropy Alloys 2019
||Multi-cell Monte Carlo for Phase Prediction of High Entropy Alloys
||You Rao, Changning Niu, Wolfgang Windl, Maryam Ghazisaeidi
|On-Site Speaker (Planned)
Prediction of stable phases of high entropy alloys is of great importance in understanding the thermodynamics of the alloys, especially for multicomponent systems whose phase diagrams have not been established. Atomic simulations often come across the difficulty in dealing with the point defects due to atom transfer and the increased computational cost with the increase of complexity. We propose a robust multi-cell Monte Carlo algorithm from first principles for simulating phase coexistence in crystalline solids where the free atomic transfer is achieved via the application of a molar fraction from the lever rule that virtually controls the percentage in each cell in the simulation. This algorithm has been applied to a quaternary high entropy alloy case and has successfully predicted the separation to a bcc phase and an hcp phase.