English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  Ab initio prediction of the low-temperature phase diagrams in the systems KBr-NaBr, KX-RbX, and LiX-RbX (X = Cl, Br)

Pentin, I. V., Schön, J. C., & Jansen, M. (2007). Ab initio prediction of the low-temperature phase diagrams in the systems KBr-NaBr, KX-RbX, and LiX-RbX (X = Cl, Br). Journal of Chemical Physics, 126(12): 124508.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Pentin, I. V.1, Author           
Schön, J. C.1, 2, Author           
Jansen, M.1, Author           
Affiliations:
1Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society, ou_3370503              
2Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society, ou_3370481              

Content

show
hide
Free keywords: -
 Abstract: The authors have calculated the low-temperature phase diagrams for the ternary alkali halides KBr-NaBr, KX-RbX, and LiX-RbX (X=Cl,Br) systems on the ab initio level without any recourse to experimental information. Via global exploration of the enthalpy landscapes for many different compositions in these systems, candidates for both ordered stoichiometric modifications and crystalline solid solution phases have been identified. Next, their free enthalpies were computed on ab initio level, and the respective low-temperature phase diagram has been derived. They find miscibility gaps in the systems KBr-NaBr and KX-RbX (X=Cl,Br), while in LiX-RbX (X=Cl,Br) only crystalline ordered phases should be present, in agreement with available experimental data. Furthermore, they predict several new thermodynamically stable and metastable phases in these systems. (c) 2007 American Institute of Physics.

Details

show
hide
Language(s): eng - English
 Dates: 2007
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 338560
ISI: 000245317800046
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Chemical Physics
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 126 (12) Sequence Number: 124508 Start / End Page: - Identifier: ISSN: 0021-9606