Modeling and measurements of the XRD patterns of extended solids under high-pressure

I. G. Batyrev*, S. P. Coleman, J. A. Ciezak-Jenkins, E. Stavrou, J. M. Zaug

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

3 Scopus citations

Abstract

Evolutionary structural search simulations were conducted to identify stable P-N and H-N network-type structures. Density functional theory-based calculations of relevant high-pressure systems formed the basis for our approach. High-density covalently bonded structures were created in silico using variable and fixed concentration methods. Rank sorting of the most promising (viable) systems is initially based on thermodynamic stability assessments and direct comparison with our measured experimental X-ray diffraction (XRD) patterns. The high pressure stability of predicted systems was estimated from convex-hull plots. XRD line profiles were calculated using a virtual diffraction algorithm that computes kinematic diffraction intensities in three-dimensional reciprocal space. A dimensional reduction from 3-D to 1-D was made to yield two-theta line profiles. Direct computation of structure factors enables implementation of distinct atomic scattering factors for each atomic constituent, thus allowing (with confidence) calculation of diffraction patterns for multicomponent systems. Computed XRD patterns were constricted (optimized) using experimental results and commensurately calculated, pressure and structure dependent enthalpy values.

Original languageEnglish
Title of host publicationShock Compression of Condensed Matter - 2017
Subtitle of host publicationProceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
EditorsMarcus D. Knudson, Eric N. Brown, Ricky Chau, Timothy C. Germann, J. Matthew D. Lane, Jon H. Eggert
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735416932
DOIs
StatePublished - 3 Jul 2018
Externally publishedYes
Event20th Biennial American Physical Society Conference on Shock Compression of Condensed Matter, SCCM 2017 - St. Louis, United States
Duration: 9 Jul 201714 Jul 2017

Publication series

NameAIP Conference Proceedings
Volume1979
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference20th Biennial American Physical Society Conference on Shock Compression of Condensed Matter, SCCM 2017
Country/TerritoryUnited States
CitySt. Louis
Period9/07/1714/07/17

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