Modelling zirconium hydrides using the special quasirandom structure approach
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractThe 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.
SponsorsThe work of C. J. was supported by the National Natural Science Foundation of China (grant no. 51071180).
PublisherRoyal Society of Chemistry (RSC)
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