Molecular Dynamics Study of Ag_3SI

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概要

• 論文の詳細を見る

• Superionic conductor Ag.SI is simulated by the molecular dynamics with asimple ionic potential for both ox and fi phases. The simulated result show thatAg tons stay near 6(b) sites of the anion bcc lattice in 73 phase, while they diffusepreferentially occupying 12(d) sites of the bcc lattice in ox phase. The calculatedDebye-Waiter factor of the anions and the self-diffusion constant of Ag ionsare in good agreement with the experiments. The velocity autocorrelation func-tions, the current-current correlation function and their frequency spectra arealso obtained. The calculated moment ratio of the displacement suggests thatthe migration mechanism of Ag ions in a phase is a discrete hopping ratherthan a continuous motion.

• 社団法人日本物理学会の論文
• 1985-07-15

著者

• Suzuki Katsuo

  Department Of Electric Electronics And Computer Engineering Waseda University

• Ihara S

  Waseda Univ. Tokyo

• Ihara Sigeo

  Department Of Electrical Engineering Waseda University

• Ihara Shoji

  Institute For Chemical Research Kyoto University

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• Molecular Dynamics Study of Ag_3SI
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