Finding the Stable Structures of N1-xWx with an Ab Initio High-Throughput Approach
Abstract
One of the major goals of electronic-structure calculations is the prediction of crystal structures as a function of composition [1 3]. Determining the possible configurations of a compound as a function of composition is the first step in determining its material properties at equilibrium. It is also likely that any pressure- or temperature-driven phase transitions will be from the equilibrium structure to another structure which is close to it in energy and composition. Such calculations are of particular interest when there is little known about the system theoretically. There are a variety of mechanisms for this: searching over a wide range of known [4] and likely [5] structures for the material in question, searches starting from randomly positioned atoms [6], and even structures predicted from apparently out of the blue [7]. In the end these techniques produce a set of metastable structures, all of which have zero force on the atoms in the crystal, zero stress, and no imaginary phonon modes. Some structures will be stable, that is, it is not energetically favorable for them to decompose into into other structures.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 26, 2015
- Accession Number
- ADA627365
Entities
People
- Christian Dane
- Daniel Finkenstadt
- Gus L. Hart
- Michael J. Mehl
- Stefano Curtarolo
Organizations
- United States Naval Research Laboratory