dc.contributor.author |
Obodo, K.O. (Kingsley Onyebuchi)
|
|
dc.contributor.author |
Chetty, Nithaya
|
|
dc.date.accessioned |
2014-04-04T13:06:49Z |
|
dc.date.available |
2014-04-04T13:06:49Z |
|
dc.date.issued |
2013 |
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dc.description.abstract |
Using theoretical quantum chemical methods, we investigate the dearth of ordered alloys involving thorium
and titanium. Whereas both these elements are known to alloy very readily with various other elements,
for example with oxygen, current experimental data suggests that Th and Ti do not alloy very
readily with each other. In this work, we consider a variety of ordered alloys at varying stoichiometries
involving these elements within the framework of density functional theory using the generalized gradient
approximation for the exchange and correlation functional. By probing the energetics, electronic,
phonon and elastic properties of these systems, we confirm the scarcity of ordered alloys involving Th
and Ti, since for a variety of reasons many of the systems that we considered were found to be unfavorable.
However, our investigations resulted in one plausible ordered structure: We propose ThTi3 in the
Cr3Si structure as a metastable ordered alloy. |
en |
dc.description.librarian |
hb2014 |
en |
dc.description.librarian |
ai2014 |
|
dc.description.sponsorship |
University of Pretoria |
en |
dc.description.uri |
http://www.elsevier.com/locate/jnucmat |
en |
dc.identifier.citation |
Obodo, KO & Chetty, N 2013, 'A theoretical study of thorium titanium-based alloys', Journal of Nuclear Materials, vol. 440, no. 1-3, pp. 229-235. |
en |
dc.identifier.issn |
0022-3115 (print) |
|
dc.identifier.issn |
1873-4820 (online) |
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dc.identifier.other |
10.1016/j.jnucmat.2013.05.011 |
|
dc.identifier.uri |
http://hdl.handle.net/2263/39607 |
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dc.language.iso |
en |
en |
dc.publisher |
Elsevier |
en |
dc.rights |
© 2013 Elsevier B.V. All rights reserved.Notice : this is the author’s version of a work that was accepted for publication in Journal of Nuclear Materials. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Nuclear Materials, vol.440, no.1-3, 2013. doi : 10.1016/j.jnucmat.2013.05.011 |
en |
dc.subject |
Thorium titanium-based alloys |
en |
dc.subject |
Quantum chemical methods |
en |
dc.subject.lcsh |
Thorium alloys |
en |
dc.subject.lcsh |
Titanium alloys |
en |
dc.subject.lcsh |
Quantum chemistry |
en |
dc.title |
A theoretical study of thorium titanium-based alloys |
en |
dc.type |
Postprint Article |
en |