From the 1 of 6 linked papers with an AI index.
6 papers
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…
Girsanov Reweighting for Uncertainty Propagation in Rare-Event Kinetics
Leonard Moracchini, Thomas Pigeon, Morgane Menz +3
The paper presents a method that uses Girsanov reweighting to propagate uncertainties from machine‑learning interatomic potentials to kinetic observables like the committor probabi…
Revisiting quantum effects on dislocation glide in bcc metals from DFT calculations and machine-learning potentials
Arnaud Allera, Lisa Ventelon, Mihai-Cosmin Marinica +2
Quantum zero-point effects have been long proposed to explain a well-known discrepancy between the low-temperature flow stresses of body-centered cubic metals and corresponding ato…
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…
Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations
Arnaud Allera, Thomas D. Swinburne, Alexandra M. Goryaeva +5
The activation entropy of dislocation glide, a key process controlling the strength of many metals, is often assumed to be constant or linked to enthalpy through the empirical Meye…
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…