Supplementary Material for "Finding the Stable Structures of N1-xWX with an Ab-initio High-Throughput Approach"

Abstract

This is a listing of structures discussed in the main body of the paper, including space groups lattice constants, Wycko positions of atoms, k-point mesh information, energy as computed by VASP, and enthalpy compared to the reference system of N2 and BCC W. Additionally, high symmetry points for the simple cubic body centered cubic Brillouin zones are shown.

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Document Details

Document Type
Technical Report
Publication Date
May 08, 2015
Accession Number
ADA627366

Entities

People

  • Christian Dane
  • Daniel Finkenstadt
  • Gus L. Hart
  • Michael J. Mehl
  • Stefano Curtarolo

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Structures
  • Brillouin Zones
  • Chemistry
  • Crystal Chemistry
  • Crystal Lattices
  • Crystal Structure
  • Crystallography
  • Crystals
  • Cubic Lattices
  • Energy Bands
  • First Principles Calculations
  • High Temperature
  • Materials
  • Materials Science
  • Molecular Dynamics
  • Phase Transformations
  • Thermodynamic Properties

Readers

  • Computer Science.
  • Materials Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Space