8 citations · 8 across the 5 of their papers we have counts for
5 papers
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…
Synergistic coupling in ab initio-machine learning simulations of dislocations
Petr Grigorev, Alexandra M. Goryaeva, Mihai-Cosmin Marinica +2
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing me…
Smart energy models for atomistic simulations using a DFT-driven multifidelity approach
Luca Messina, Alessio Quaglino, Alexandra Goryaeva +5
The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of mi…