Finite-temperature grain boundary properties from quasistatic atomistics
arXiv:2402.12247 · doi:10.1016/j.commatsci.2024.113270
Abstract
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is computationally expensive, limited in the range of accessible timescales, and requires cumbersome techniques like thermodynamic integration to estimate free energies. This restricts the reasonable computation (without incurring excessive computational expense) of GB properties to regimes that are often unrealistic, such as zero temperature or extremely high strain rates. Consequently, there is a need for simulation methodology that avoids the timescale limitations of MD, while providing reliable estimates of GB properties. The Gaussian Phase-Packet (GPP) method is a temporal coarse-graining technique that can predict relaxed atomic structures at finite temperature in the quasistatic limit. This work applies GPP, combined with the quasiharmonic approximation for computing the free energy, to the problem of determining the free energy and shear coupling factor of grain boundaries in metals over a range of realistic temperatures. Validation is achieved by comparison to thermodynamic integration, which confirms that the presented approach captures relaxed-energy GB structures and shear coupling factors at finite temperature with a high degree of accuracy.
References in corpus (9)
- Nonequilibrium free-energy calculation of solids using LAMMPS
- Thermodynamics of coherent interfaces under mechanical stresses. I. Theory
- Dual phase patterning during a congruent grain boundary phase transition in elemental copper
- Examination of computed aluminum grain boundary structures and interface energies that span the 5D space of crystallographic character
- Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework
- Optimal transportation of grain boundaries: A forward model for predicting migration mechanisms
- Vibrational entropy of crystalline solids from covariance of atomic displacements
- Nonequilibrium thermomechanics of Gaussian phase packet crystals: application to the quasistatic quasicontinuum method
- Finite-temperature surface elasticity of crystalline solids