EPMC versus RMC modelling: The structure of supercritical HCF3

J. Neuefeind, H. E. Fischer, W. Schröer

Research output: Contribution to journalConference articlepeer-review

6 Scopus citations

Abstract

The prediction of structural and thermodynamic properties resulting from Reverse Monte-Carlo (RMC) and potential inversion of diffraction data on supercritical HCF3 are compared. Predictions of the structure at different state points are made once the site-site potentials are known. This is done for both the potentials inverted directly from the experimental pair distribution functions and for those derived from RMC structures. Under these conditions the agreement with experiment of the RMC derived structure prediction is worse than for the directly inverted structures. Thermodynamical properties is calculated to judge the quality of structure data. Predictions of the structure are made at state points not measured or not accessible to measurements.

Original languageEnglish
Pages (from-to)481-482
Number of pages2
JournalPhysica B: Physics of Condensed Matter
Volume276-278
DOIs
StatePublished - Mar 2000
Externally publishedYes
Event2nd European Conference on Neutron Scattering (ECNS '99) - Budapest, Hung
Duration: Sep 1 1999Sep 4 1999

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