Free energy of grain boundary phases: Atomistic calculations for $\Sigma$5(310)[001] grain boundary in Cu

Abstract

Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for an embedded-atom-method model of the $\Sigma 5(310)[001]$ symmetric tilt boundary in elemental Cu is computed using the nonequilibrium Frenkel-Ladd thermodynamic integration method through molecular dynamics simulations. It is shown that the free-energy curves predict a temperature-induced first-order interfacial phase transition in the GB structure in agreement with computational studies of the same model system. Moreover, the role of vibrational entropy in the stabilization of the high-temperature GB phase is clarified. The calculated results are able to determine the GB phase stability at homologous temperatures less than $0.5$, a temperature range particularly important given the limitation of the methods available hitherto in modeling GB phase transitions at low temperatures. The calculation of GB free energies complements currently available $0\mathrm{K}$ GB structure search methods, making feasible the characterization of GB phase diagrams.

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Cited by in corpus (7)

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• Faceting transition in aluminum as a grain boundary phase transition
• Quasi-aperiodic grain boundary phases of Σ5 tilt grain boundaries in refractory metals
• Monte Carlo Simulations of Crystal Defects in Open Ensembles