Molecular Dynamics Simulation of the Internal Mobilities in Molten (Dy1/3,K)Cl
| Autor: | Masahiko Matsumiya, Ryuzo Takagi |
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| Rok vydání: | 2001 |
| Předmět: | |
| Zdroj: | Zeitschrift für Naturforschung A. 56:273-278 |
| ISSN: | 1865-7109 0932-0784 |
| DOI: | 10.1515/zna-2001-0308 |
| Popis: | Molecular dynamics simulations have been performed on molten (Dy1/3,K)Cl at 1093 K in order to compare the calculated self-exchange velocity (SEV), self-diffusion coefficient (D) and electrical conductivity with the corresponding experimental results. It was found that SEV, v, and D of potassium de crease with increasing concentration of dysprosium, as expected from the internal mobility, b. The decrease of bK, vK, and DK are ascribed to the tranquilization effect by Dy3+ which strongly inter acts with CP. On the contrary, bDy, vDy, and DDy increase with increasing concentration of Dy3+. This may be attributed to the stronger association of Dy3+ with Cl- due to the enhanced charge asym metry of the two cations neighboring to the Cl-. In addition, the sequence of the calculated SEV's, D's and electrical conductivities for the various compositions were consistent with those of the referred ex perimental results. |
| Databáze: | OpenAIRE |
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