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Autor: Allera, Arnaud, Swinburne, Thomas D., Goryaeva, Alexandra M., Bienvenu, Baptiste, Ribeiro, Fabienne, Perez, Michel, Marinica, Mihai-Cosmin, Rodney, David

It is generally assumed that the entropy of activation associated with dislocation glide, a process controlling body-centered cubic metals strength, is either constant or related to the enthalpy and stress through the empirical Meyer-Neldel (MN) law.

Externí odkaz: http://arxiv.org/abs/2410.04813

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Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning

Autor: Lafourcade, Paul, Maillet, Jean-Bernard, Denoual, Christophe, Duval, Eléonore, Allera, Arnaud, Goryaeva, Alexandra M., Marinica, Mihai-Cosmin

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 structural analysis algorithms. As a result, algorithms must be computa

Externí odkaz: http://arxiv.org/abs/2307.01560

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Neighbors Map: an Efficient Atomic Descriptor for Structural Analysis

Autor: Allera, Arnaud, Goryaeva, Alexandra M., Lafourcade, Paul, Maillet, Jean-Bernard, Marinica, Mihai-Cosmin

Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to crystalline syste

Externí odkaz: http://arxiv.org/abs/2307.00978

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