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High-pressure high-temperature equation of state of KCl and KBr
- Dewaele, A. (author)
-
- Belonoshko, Anatoly B. (author)
- KTH,Kondenserade materiens teori
- Garbarino, G. (author)
- show more...
- Occelli, F. (author)
- Bouvier, P. (author)
- Hanfland, M. (author)
- Mezouar, M. (author)
- show less...
- (creator_code:org_t)
- 2012
- 2012
- English.
- In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 85:21, s. 214105-
- Journal article (peer-reviewed)
Abstract
Subject headings
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- The equation of state of KCl and KBr, compressed in a helium pressure medium in a diamond-anvil cell, has been measured by x-ray diffraction in the B1 and B2 phases up to 165 GPa at 298 K. The P-V-T of B2 KCl and B2 KBr has been calculated by ab initio molecular dynamics in a wide compression range and up to 7000 K. The thermal pressure exhibits a linear behavior with temperature and remains low under high compression. The experimental P-V points and the thermal pressure calculated by molecular dynamics have been used to set up a high-pressure high-temperature equation of state of B2 KCl and B2 KBr. With these equations of state, B2 KCl and B2 KBr can be used as pressure markers in laser-heated diamond-anvil-cell experiments.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- TOTAL-ENERGY CALCULATIONS
- AUGMENTED-WAVE METHOD
- ELECTRON-GAS
- BASIS-SET
- X-RAY
- COMPRESSION
- SOLIDS
- HALIDES
- ARGON
- GPA
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- ref (subject category)
- art (subject category)
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- Belonoshko, Anat ...
- Garbarino, G.
- Occelli, F.
- Bouvier, P.
- Hanfland, M.
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- Mezouar, M.
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- NATURAL SCIENCES
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- Royal Institute of Technology
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