2 papers
cond-mat.mtrl-sci2026
DFT and MLIP study of solute segregation to coherent and semi-coherent α-Fe/FeC interfaces
Amin Reiners-Sakic, Ronald Schnitzer, David Holec
Solute segregation to interfaces significantly impacts material behavior. A large majority of theoretical works focus on grain boundaries and coherent interfaces. Studies on semi-c…
physics.chem-ph2025
Amending CALPHAD databases using a neural network for predicting mixing enthalpy of liquids
Clement Vincely, Amin Reiners-Sakic, Vedant Dave +4
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD fr…