Modelling zirconium hydrides using the special quasirandom structure approach

Hao Wang, Alexander I. Chroneos, Chao Jiang, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

The study of the structure and properties of zirconium hydrides is important for understanding the embrittlement of zirconium alloys used as cladding in light water nuclear reactors. Simulation of the defect processes is complicated due to the random distribution of the hydrogen atoms. We propose the use of the special quasirandom structure approach as a computationally efficient way to describe this random distribution. We have generated six special quasirandom structure cells based on face centered cubic and face centered tetragonal unit cells to describe ZrH2-x (x = 0.25-0.5). Using density functional theory calculations we investigate the mechanical properties, stability, and electronic structure of the alloys. © the Owner Societies 2013.
Original languageEnglish (US)
Pages (from-to)7599
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number20
DOIs
StatePublished - 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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