Modelling zirconium hydrides using the special quasirandom structure approach

Handle URI:
http://hdl.handle.net/10754/562495
Title:
Modelling zirconium hydrides using the special quasirandom structure approach
Authors:
Wang, Hao; Chroneos, Alexander I.; Jiang, Chao; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Physical Chemistry Chemical Physics
Issue Date:
2013
DOI:
10.1039/c3cp50624j
Type:
Article
ISSN:
14639076
Sponsors:
The work of C. J. was supported by the National Natural Science Foundation of China (grant no. 51071180).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, Haoen
dc.contributor.authorChroneos, Alexander I.en
dc.contributor.authorJiang, Chaoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T10:40:12Zen
dc.date.available2015-08-03T10:40:12Zen
dc.date.issued2013en
dc.identifier.issn14639076en
dc.identifier.doi10.1039/c3cp50624jen
dc.identifier.urihttp://hdl.handle.net/10754/562495en
dc.description.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.en
dc.description.sponsorshipThe work of C. J. was supported by the National Natural Science Foundation of China (grant no. 51071180).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleModelling zirconium hydrides using the special quasirandom structure approachen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Chemistry Chemical Physicsen
dc.contributor.institutionMaterials Engineering, Open University, Milton Keynes, MK7 6AA, United Kingdomen
dc.contributor.institutionDepartment of Materials, Imperial College London, London, SW7 2BP, United Kingdomen
dc.contributor.institutionState Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, Chinaen
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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