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    Modelling zirconium hydrides using the special quasirandom structure approach

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    Type
    Article
    Authors
    Wang, Hao
    Chroneos, Alexander I.
    Jiang, Chao
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013
    Permanent link to this record
    http://hdl.handle.net/10754/562495
    
    Metadata
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    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.
    Citation
    Wang, H., Chroneos, A., Jiang, C., & Schwingenschlögl, U. (2013). Modelling zirconium hydrides using the special quasirandom structure approach. Physical Chemistry Chemical Physics, 15(20), 7599. doi:10.1039/c3cp50624j
    Sponsors
    The work of C. J. was supported by the National Natural Science Foundation of China (grant no. 51071180).
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Physical Chemistry Chemical Physics
    DOI
    10.1039/c3cp50624j
    PubMed ID
    23588997
    ae974a485f413a2113503eed53cd6c53
    10.1039/c3cp50624j
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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