Issue 20, 2013

Modelling zirconium hydrides using the special quasirandom structure approach

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.

Graphical abstract: Modelling zirconium hydrides using the special quasirandom structure approach

Article information

Article type
Paper
Submitted
11 Feb 2013
Accepted
26 Mar 2013
First published
26 Mar 2013

Phys. Chem. Chem. Phys., 2013,15, 7599-7603

Modelling zirconium hydrides using the special quasirandom structure approach

H. Wang, A. Chroneos, C. Jiang and U. Schwingenschlögl, Phys. Chem. Chem. Phys., 2013, 15, 7599 DOI: 10.1039/C3CP50624J

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