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

Netshisaulu, T.T. and Ngoepe, Phuti E. and Chadwick, Alan V. (1998) Computer modelling and EXAFS study of the disorder in Cd1-xPbxF2 mixed systems. In: 2nd Materials Modelling Meeting, May 04-05, 1998, Sovenga, South Africa. (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)

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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: Conference or workshop item (Paper)
Uncontrolled keywords: molecular dynamics; EXAFS; Cd0.4Pb0.6F2; mean square displacement; radial distribution functions
Subjects: Q Science > Q Science (General)
Divisions: Faculties > Science Technology and Medical Studies > School of Computing
Depositing User: I.T. Ekpo
Date Deposited: 29 Mar 2009 21:53
Last Modified: 15 Jul 2014 14:01
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