Accession Number : AD1040028


Title :   Transire, a Program for Generating Solid-State Interface Structures


Descriptive Note : Technical Report


Corporate Author : US Army Research Laboratory Aberdeen Proving Ground United States


Personal Author(s) : Carlin, Caleb M ; Rinderspacher,Berend C


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/1040028.pdf


Report Date : 14 Sep 2017


Pagination or Media Count : 38


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 Greens 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.


Descriptors :   crystal structure , computational chemistry , transport properties , grain boundaries , atomic structure


Subject Categories : Crystallography
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE