High-pressure high-temperature equation of state of KCl and KBr
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 21, 214105- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2012. Vol. 85, no 21, 214105- p.
TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ELECTRON-GAS, BASIS-SET, X-RAY, COMPRESSION, SOLIDS, HALIDES, ARGON, GPA
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-98719DOI: 10.1103/PhysRevB.85.214105ISI: 000304856500001ScopusID: 2-s2.0-84862174255OAI: oai:DiVA.org:kth-98719DiVA: diva2:539193
QC 201207032012-07-032012-07-022012-07-03Bibliographically approved