Review of force fields and intermolecular potentials used in atomistic computational materials research
Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …
including the examination of materials properties and accelerating drug discovery. At the …
Elastic fluctuations and structural heterogeneities in metallic glasses
C Liu, R Maaß - Advanced Functional Materials, 2018 - Wiley Online Library
Suppressing crystallization of a metallic melt results in a disordered solid, also known as a
metallic glass. One may conclude that a metallic glass is free of defined structural length …
metallic glass. One may conclude that a metallic glass is free of defined structural length …
Identifying microscopic factors that influence ductility in disordered solids
H ** between atomistic and elasto-plastic models
Mesoscale elasto-plastic models, with statistically distributed structural properties and elastic
coupling between discrete blocks, have been shown to quantitatively reproduce the main …
coupling between discrete blocks, have been shown to quantitatively reproduce the main …
Data-driven surrogates for high dimensional models using Gaussian process regression on the Grassmann manifold
This paper introduces a surrogate modeling scheme based on Grassmannian manifold
learning to be used for cost-efficient predictions of high-dimensional stochastic systems. The …
learning to be used for cost-efficient predictions of high-dimensional stochastic systems. The …
Rejuvenation and shear banding in model amorphous solids
We measure the local yield stress, at the scale of small atomic regions, in a deeply
quenched two-dimensional glass model undergoing shear banding in response to athermal …
quenched two-dimensional glass model undergoing shear banding in response to athermal …
Elastoplastic approach based on microscopic insights for the steady state and transient dynamics of sheared disordered solids
We develop a framework to study the mechanical response of athermal amorphous solids
via a coupling of mesoscale and microscopic models. Using measurements of coarse …
via a coupling of mesoscale and microscopic models. Using measurements of coarse …