Accession Number : ADA627366


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


Corporate Author : NAVAL RESEARCH LAB WASHINGTON DC CENTER FOR COMPUTATIONAL MATERIALS SCIENCE


Personal Author(s) : Mehl, Michael J ; Finkenstadt, Daniel ; Dane, Christian ; Hart, Gus L ; Curtarolo, Stefano


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a627366.pdf


Report Date : 08 May 2015


Pagination or Media Count : 43


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.


Descriptors :   *SIMPLE CUBIC LATTICES , COMPUTATIONS , ENERGY , ENTHALPY , STABILITY , STRUCTURES


Subject Categories : Crystallography


Distribution Statement : APPROVED FOR PUBLIC RELEASE