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The role of orthorhombic distortions in gallium under high hydrostatic pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2006 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 67, no 10-sep, 2132-2135 p.Article in journal (Refereed) Published
Abstract [en]

We have performed a detailed analysis ofthedouble-well feature ofthetotal energy fortheGa-III phase as a function of tetragonal andorthorhombicdistortionsoftheface-centered cubic (fcc) lattice. We demonstrate that inthelow-pressureregion this double-well feature disappears and only one minimum exists. In order to reveal this result,thepossibility oforthorhombicdistortionshas to be taken into account. At elevatedpressurebetween 58 and 84 GPa,thesecond minimum becomes pronounced, but never develops into a separate local minimum up tothetransformation intothefcc phase.

Place, publisher, year, edition, pages
2006. Vol. 67, no 10-sep, 2132-2135 p.
Keyword [en]
phase transition, augmented-wave method, crystal-structure, indium, ga, elements, transition, metals, gpa
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-16038DOI: 10.1016/j.jpcs.2006.05.016ISI: 000241089600033ScopusID: 2-s2.0-33748313154OAI: diva2:334080
QC 20100525 QC 20110927. Conference: Conference on Study of Matter at Extreme Conditions (SMEC2005). Miami Beach, FL. APR 17-21, 2005 Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-09-27Bibliographically approved

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