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MM: Fachverband Metall- und Materialphysik

MM 52: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 52.5: Vortrag

Donnerstag, 15. März 2018, 11:15–11:30, TC 006

Approach for ab initio simulations of materials under extreme conditions — •Jacob Wilkins and Matthew Probert — University of York, York, United Kingdom

To date, the ab initio exploration of materials in extreme conditions has been primarily focussed on equilibrium studies of heat and pressure to a stable crystal structure which fails to capture the methods used to produce these conditions in experiments. In order to attempt to more accurately reproduce the mechanisms present we have adopted a partially self-parametrising fire-and-forget approach for application to moderately sized systems to induce a series of independent shock-waves into a sample medium for testing shock response of the material.

Using the approach of the Hugoniostat, optimised for application to ab initio time-scales we apply a number of isolated shocks at stactic volumes and use a predictor-corrector algorithm to approach the target pressure in even steps. This method allows us to extract the material response to the compression in order to predict the ideal coupling, allowing the method to minimise convergence times even for extreme compressions.