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Understanding the phase stability and transformation kinetics of multi-principal element alloys (MPEAs) under extreme conditions is critical for optimizing their performance in extreme conditions such as high temperature and high pressure environment. This study investigates the high pressure-temperature (p-T) phase diagram and solid-liquid transition mechanisms of an equiatomic NiCoCr alloy based on embedded atom method (EAM) potential, through advanced molecular dynamics (MD) simulations combined with enhanced sampling techniques. To overcome the timescale limitations of the conventional MD in capturing phase transitions as rare events, we employed a hybrid approach integrating well-tempered metadynamics (WTMetaD) and the on-the-fly probability-enhanced sampling with expanded ensembles. Collective variables such as enthalpy per atom SH, and two-body entropy SS were used to explore the polymorphic states of the NiCoCr alloy. The crystallinity senv, potential energy U, volume V were utilized to drive phase transitions, sampled configurations across 1550–1750 K and 0–10 GPa using multithermal-multibaric-multiumbrella simulations.
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Keywords:
- multi-principal elemental alloys /
- enhanced sampling /
- free energy /
- phase diagram /
- phase transition
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