3 papers
cond-mat.mtrl-sci2026
Systematic and accurate anharmonic formation free energies of metastable defects via a constrained Bayesian Adaptive Biasing Force framework
Clovis Lapointe, Anruo Zhong, Manuel Athènes +1
Computing the formation free energies of metastable defects at finite temperature remains challenging due to anharmonicity, the multiplicity of basins and the frequent occurrence o…
cond-mat.mtrl-sci2026
Fully anharmonic calculations of the free energy of migration of point defects in UO2 and PuO2
Dillon G. Frost, Johann Bouchet, Mihai-Cosmin Marinica +3
Calculating diffusion rates of point defects in materials typically relies on the harmonic approximation to estimate migration free energies. However, anharmonic effects can have a…
cond-mat.mtrl-sci2025
Agnostic calculation of atomic free energies with the descriptor density of states
Thomas D Swinburne, Clovis Lapointe, Mihai-Cosmin Marinica
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages de…