Transire, a Program for Generating Solid-State Interface Structures

Report No. ARL-TR-8134
Authors: Caleb M Carlin; Berend C Rinderspacher
Date/Pages: September 2017; 38 pages
Abstract: Transire is a new program developed for the generation and manipulation of crystalline, planar interface structures. Requiring only the unit cell coordinates of the crystals and a simple input file, Transire includes tools for manipulating the interface along multiple degrees of freedom with optional support for energy calculations using the LAMMPS and CP2K computational chemistry packages. In addition, Transire incorporates a non-equilibrium Green's function-based electron transport property calculator. Three test cases are presented to demonstrate the usage of Transire: the misorientation of the graphene bilayer, the interface energy as a function of misorientation of copper grain boundaries, and electron transport transmission across the gallium nitride/silicon carbide interface.
Distribution: Approved for public release
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Last Update / Reviewed: September 1, 2017