Automated analysis of continuum fields from atomistic simulations using statistical machine learning. (arXiv:2206.08048v1 [cond-mat.mtrl-sci])

Web: http://arxiv.org/abs/2206.08048

Atomistic simulations of the molecular dynamics/statics kind are regularly
used to study small scale plasticity. Contemporary simulations are performed
with tens to hundreds of millions of atoms, with snapshots of these
configurations written out at regular intervals for further analysis. Continuum
scale constitutive models for material behavior can benefit from information on
the atomic scale, in particular in terms of the deformation mechanisms, the
accommodation of the total strain and partitioning of stress and strain fields
in individual grains. In …

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