The free energy of grain boundaries from atomistic computer simulation
Saswati Ganguly, J\"urgen Horbach
TL;DR
This paper introduces a new thermodynamic integration method to compute grain boundary free energies in crystals using atomistic simulations, applicable at any temperature and capable of systematic extrapolation.
Contribution
The novel TI scheme enables calculation of grain boundary free energies at arbitrary temperatures and allows for systematic thermodynamic limit extrapolation.
Findings
GB free energy varies non-monotonically with temperature.
Maximum GB free energy occurs near half the melting temperature.
GB transitions from rigid to rough interface above a certain temperature.
Abstract
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary temperatures and allows for a systematic extrapolation to the thermodynamic limit. It is applied to a GB in a face centered cubic (FCC) Lennard-Jones crystal. At a constant density, the GB free energy shows a non-monotonic temperature dependence with a maximum at about half the melting temperature and the GB changes from a rigid to a rough interface with distinct finite size scaling above this temperature.
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