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 :

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