Skip to main content

Computer modelling and EXAFS study of the disorder in Cd1-xPbxF2 mixed systems

Netshisaulu, T.T., Ngoepe, Phuti E., Chadwick, Alan V. (1999) Computer modelling and EXAFS study of the disorder in Cd1-xPbxF2 mixed systems. Molecular Simulation, 22 (1). pp. 1-21. ISSN 0892-7022. (doi:10.1080/08927029908022082) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:16958)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://dx.doi.org/10.1080/08927029908022082

Abstract

We report molecular dynamics and EXFAFS studies of Cd0.4Pb0.6F2 mixed system. A striking feature of molecular dynamics studies in Cd0.4Pb0.6F2 is the mobility of F- ions below. T-c calculations of defect activation energies and plots of single ion trajectories in this compound show that fluorine ions migrate predominantly by a near interstitialcy mode of migration. The results obtained from EXAFS studies on local environments around Cd and Pb cations in this system are consistent with the findings from computer simulations on radial distribution functions. The local environment of Pb2+ ions is more disordered than that of Cd2+ ions.

Item Type: Article
DOI/Identification number: 10.1080/08927029908022082
Uncontrolled keywords: molecular dynamics; EXAFS; Cd0.4Pb0.6F2; mean square displacement; radial distribution functions
Subjects: Q Science > Q Science (General)
Divisions: Divisions > Division of Computing, Engineering and Mathematical Sciences > School of Computing
Depositing User: I.T. Ekpo
Date Deposited: 29 Mar 2009 21:53 UTC
Last Modified: 16 Nov 2021 09:54 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/16958 (The current URI for this page, for reference purposes)

University of Kent Author Information

Chadwick, Alan V..

Creator's ORCID:
CReDIT Contributor Roles:
  • Depositors only (login required):

Total unique views for this document in KAR since July 2020. For more details click on the image.