3 papers
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.mes-hall2025
Efforts in Modeling the Mechanics and Chemistry of Energetic Materials Across Scales
Paul Lafourcade, Nicolas Bruzy, Paul Bouteiller +2
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, v…
cond-mat.mtrl-sci2025
Extracting flow stress surfaces of pristine materials using deformation paths in MD simulations
Eliott T. Dubois, Paul Lafourcade, Jean-Bernard Maillet
Accurate simulation of deformation processes at the atomic scale is critical for predicting the mechanical response of materials and particularly the calculation of directional flo…