Codebase for the manuscript: Thermal Resistance at Twist Boundaries and Heterointerfaces
General initialization of an interfacial dislocation array. Includes methods to calculate grain boundary energy and the scattering rate from dislocation strain.
Defines an generic acoustic mismatch at an interface. Includes methods to describe the phonon transmissivity and thermal boundary conductance limited by an interfacial acoustic mismatch.
Child class of AMMTransport for the acoustic mismatch at a heterointerface, where the acoustic mismatch stems from a change in the stiffness matrix and density of the material.
TiltScattering : Instantiates ArrayScattering object with tilt character. Defines strain fields for 1D array of edge dislocations. Instantiates AMMTransport object with acoustic mismatch coming from a rotation of the Christoffel matrix with the axis of rotation in the direction of dislocation spacing.
TwistScattering : Instantiates ArrayScattering object with twist character. Defines strain fields for 2D grid of screw dislocations. Instantiates AMMTransport object with acoustic mismatch coming from a rotation of the Christoffel matrix with the axis of rotation normal to the boundary plane.
HetIntScattering : Instantiates ArrayScattering object with semicoherent heterointerface character. Defines strain fields for 2D grid of edge-type misfit dislocations. Instantiates HetAMMTransport object with acoustic mismatch coming from a step-function change in the stiffness matrix and density at the interface.
ThermalTransport : Defines methods for calculating transport properties including the spectral relaxation time, phonon transmissivity, thermal boundary conductance, and lattice thermal conductivity (for a specified grain size)
ScatteringPlots : Defines plotting functions for phonon diffraction plots, convergence plots, and spectral relaxation time and transport properties
helper : helper functions for generic vector operations and interfacing with pymatgen