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Uncertainty in phase diagram simulations with interatomic potentials

Supervisors: James Kermode (Engineering), Christoph Ortner (Mathematics), Albert Bartok-Partay (Engineering and Physics), Peter Brommer (Engineering)

Atomistic simulations with interatomic potentials are very widely used throughout computational chemistry, physics and materials science. Currently many important processes are beyond the reach of quantum mechanical methods such as density functional theory; only empirical potentials can reach the necessary microstructural length scales and extended time scales. Currently it is almost impossible to put meaningful error bars on the output of complex atomistic simulations. This PhD project will address this challenge by relating simulation outcomes to the form and parameters of the potential, in collaboration with partners Ralf Drautz (ICAMS, Bochum, Germany) and Ryan Elliot (OpenKIM project, U. Minnesota, USA).

Uncertainty in phase diagram simulations with interatomic potentials