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The role of orthorhombic distortions in gallium under high hydrostatic pressure
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- Simak, Sergey, 1967- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
- Simak, S. I. (author)
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- Johansson, Börje (author)
- KTH,Tillämpad materialfysik,Royal Institute of Technology
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- (creator_code:org_t)
- Elsevier BV, 2006
- 2006
- English.
- In: Journal of Physics and Chemistry of Solids. - : Elsevier BV. - 0022-3697 .- 1879-2553. ; 67:10-sep, s. 2132-2135
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
Keyword
- phase transition
- augmented-wave method
- crystal-structure
- indium
- ga
- elements
- transition
- metals
- gpa
- NATURAL SCIENCES
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- ref (subject category)
- art (subject category)
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