Molecular dynamics study of temperature-induced structural changes in YBa2Cu3O7 crystal

• Autorzy: Bośko J. , Sadowski W.
• Języki publikacji: EN

Abstrakty

EN

The structure of YBa2Cu3O7 crystal has been studied with the aid of molecular-dynamics (MD) technique. A two-body model potentials proposed by Zhang and Catlow have been used in MD simulations performed in wide range of temperature. The temperature-induced orthorhombic-to-tetragonal phase transition is observed. The distruction of the arrangement of atoms in the CuO chains due to diffusion of oxygen atoms is observed. The diffusion coefficients are calculated, and their variation as a function of temperature is analysed. The activation energy is estimated.

Słowa kluczowe

EN

MD simulations; structure; phase transition; oxygen diffusion; trajectory

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 1999
• Tom: Vol. 3, No 3
• Strony: 293--302
• Opis fizyczny: Bibliogr. 7 poz., rys., tab.

Twórcy

autor

Bośko J.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics, Technical University of Gdansk, Narutowicza 11/12, 80-952 Gdansk

autor

Sadowski W.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics, Technical University of Gdansk, Narutowicza 11/12, 80-952 Gdansk

Bibliografia

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• [4] Beyers R and Shaw T M Solid Stale Physics 42 135
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• [6] Allen M P and Tildesley D J Computer simulation of liquids. Clarendon Press, Oxford, 1987
• [7] Rothman S J, Routbort J L and Barker J E 1989 Phys. Rev B 40 8852