**About this Abstract** |

**Meeting** |
**2022 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**Advances in Multi-Principal Elements Alloys X: Structures and Modeling
** |

**Presentation Title** |
Melting Temperature Prediction of Multi-principal Elements Alloys Using Ab-initio Calculations |

**Author(s)** |
Saswat Mishra, Alejandro Strachan |

**On-Site Speaker (Planned)** |
Saswat Mishra |

**Abstract Scope** |
Many multi-principal elements alloys (MPEAs) have excellent high-temperature mechanical properties. Knowledge of the melting temperature of these alloys is critical from both applied and basic science points of view. Unfortunately, the experimental determination of the melting temperature of MPEAs is challenging. Thus, we use density functional theory-based molecular dynamics simulations to calculate the melting point of a representative MPEA alloy: equiatomic NbMoTaW. We obtain the free energy of the liquid and solid phases from their velocity power spectrum using the two-phase thermodynamic (2PT) framework to calculate the entropy. We quantify various sources of uncertainties in this approach by comparing its predictions with large-scale solid-liquid coexistence simulations. We find that the 2PT method tends to underestimate the melting temperature by up to 200K. Our results indicate that the melting temperature of NbMoTaW is 3250±200K and the method can be extended to characterize the melting temperature of various MPEAs. |

**Proceedings Inclusion?** |
Planned: TMS Journal: Metallurgical and Materials Transactions |

**Keywords** |
High-Entropy Alloys, High-Temperature Materials, Modeling and Simulation |