Computer modelling and EXAFS study of the disorder in Cd1-xPbxF2 mixed systems
| Autor: | P. E. Ngoepe, Alan V. Chadwick, T. T. Netshisaulu |
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| Předmět: |
Extended X-ray absorption fine structure
Chemistry General Chemical Engineering chemistry.chemical_element General Chemistry Condensed Matter Physics Ion Mean squared displacement Molecular dynamics Mixed systems Chemical physics Modeling and Simulation Fluorine Local environment General Materials Science Computer modelling Atomic physics Information Systems |
| Zdroj: | Scopus-Elsevier |
| Popis: | 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. Tc 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. |
| Databáze: | OpenAIRE |
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