Deviations from Vegard’s law in ternary III-V alloys

Handle URI:
http://hdl.handle.net/10754/315792
Title:
Deviations from Vegard’s law in ternary III-V alloys
Authors:
Murphy, S. T.; Chroneos, Alexander; Grimes, R. W.; Jiang, C.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Vegard’s law states that, at a constant temperature, the volume of an alloy can be determined from a linear interpolation of its constituent’s volumes. Deviations from this description occur such that volumes are both greater and smaller than the linear relationship would predict. Here we use special quasirandom structures and density functional theory to investigate such deviations for MxN1−xAs ternary alloys, where M and N are group III species (B, Al, Ga, and In). Our simulations predict a tendency, with the exception of AlxGa1−xAs, for the volume of the ternary alloys to be smaller than that determined from the linear interpolation of the volumes of the MAs and BAs binary alloys. Importantly, we establish a simple relationship linking the relative size of the group III atoms in the alloy and the predicted magnitude of the deviation from Vegard’s law.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Murphy ST, Chroneos A, Jiang C, Schwingenschlögl U, Grimes RW (2010) Deviations from Vegard-s law in ternary III-V alloys. Phys Rev B 82. doi:10.1103/PhysRevB.82.073201.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
3-Aug-2010
DOI:
10.1103/PhysRevB.82.073201
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.82.073201
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorMurphy, S. T.en
dc.contributor.authorChroneos, Alexanderen
dc.contributor.authorGrimes, R. W.en
dc.contributor.authorJiang, C.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:08:37Z-
dc.date.available2014-04-13T14:08:37Z-
dc.date.issued2010-08-03en
dc.identifier.citationMurphy ST, Chroneos A, Jiang C, Schwingenschlögl U, Grimes RW (2010) Deviations from Vegard-s law in ternary III-V alloys. Phys Rev B 82. doi:10.1103/PhysRevB.82.073201.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.82.073201en
dc.identifier.urihttp://hdl.handle.net/10754/315792en
dc.description.abstractVegard’s law states that, at a constant temperature, the volume of an alloy can be determined from a linear interpolation of its constituent’s volumes. Deviations from this description occur such that volumes are both greater and smaller than the linear relationship would predict. Here we use special quasirandom structures and density functional theory to investigate such deviations for MxN1−xAs ternary alloys, where M and N are group III species (B, Al, Ga, and In). Our simulations predict a tendency, with the exception of AlxGa1−xAs, for the volume of the ternary alloys to be smaller than that determined from the linear interpolation of the volumes of the MAs and BAs binary alloys. Importantly, we establish a simple relationship linking the relative size of the group III atoms in the alloy and the predicted magnitude of the deviation from Vegard’s law.en
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.82.073201en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleDeviations from Vegard’s law in ternary III-V alloysen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Materials, Imperial College London, London SW7 2AZ, United Kingdomen
dc.contributor.institutionMaterials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, United Statesen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSchwingenschlögl, Udoen
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