Christopher M. Andolina

Assessing melting points from machine learning interatomic potentials using PBE and PBEsol exchange-correlation functionals.

Accurate prediction of a material's melting temperature is critical for materials design and high-temperature applications. In this work, we investigate melting behavior across a deliberately selected set of elemental metals spanning systems where cohesive-energy trends suggest that PBE and PBEsol are expected to perfo...