Transire, a Program for Generating Solid-State Interface Structures

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.

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Document Details

Document Type
Technical Report
Publication Date
Sep 14, 2017
Accession Number
AD1040028

Entities

People

  • Berend C. Rinderspacher
  • Caleb M. Carlin

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Boundaries
  • Chemistry
  • Compound Semiconductors
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Crystal Structure
  • Crystallography
  • Crystals
  • Elements
  • Gallium Nitrides
  • Grain Boundaries
  • Molecular Mechanics Methods
  • Python Programming Language
  • Quantum Mechanics
  • Silicon Carbide
  • Three Dimensional

Fields of Study

  • Physics

Readers

  • Computer Science.
  • European Security and Defence Policy (ESDP).
  • Powder metallurgy of Titanium alloys.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene