5 papers · 1 filter
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…
Unveiling and quantifying the topology-dependent pre-melting of nanoparticles
Marthe Bideault, Arnaud Allera, Ryoji Asahi +2
The melting of metallic nanoparticles is governed by surface premelting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this clas…
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…
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…