230 citations · 611 across the 23 of their papers we have counts for
23 papers
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…
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…
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…
Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning
Paul Lafourcade, Jean-Bernard Maillet, Christophe Denoual +4
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of s…
Neighbors Map: an Efficient Atomic Descriptor for Structural Analysis
Arnaud Allera, Alexandra M. Goryaeva, Paul Lafourcade +2
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analy…
Elastic anisotropy of 1,3,5-Triamino-2,4,6-Trinitrobenzene as a function of temperature and pressure: A Molecular Dynamics study
Paul Lafourcade, Jean-Bernard Maillet, Nicolas Bruzy +1
The equation of state of the triclinic compound 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as well as its second-order isothermal elastic tensor were computed through classical mo…