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  3. Vol. 3 No. 3 (1999)
  4. MOLECULAR DYNAMICS STUDY OF TEMPERATURE-INDUCED STRUCTURAL CHANGES IN YBa2Cu3O7 CRYSTAL

MOLECULAR DYNAMICS STUDY OF TEMPERATURE-INDUCED STRUCTURAL CHANGES IN YBa2Cu3O7 CRYSTAL

Abstract

The structure of YBa2Cu3O7, crystal has been studied with the aid of molecular-dynamics (MD) technique. Two-body model potentials proposed by Zhang and Catlow have been used in MD simulations performed in a wide range of temperatures. The temperature-induced orthorhombic-totetragonal phase transition is observed. The destruction 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.

Keywords:

MD simulation, structure, phase transition, oxygen diffusion, trajectory

Details

Issue
Vol. 3 No. 3 (1999)
Section
Research article
Published
1999-09-30
Licencja:
Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Author Biography

JAROSŁAW BOŚKO,
Technical University of Gdansk, Faculty of Technical Physics and Applied Mathematics, Department of Solid State Physics




Authors

  • JAROSŁAW BOŚKO

    Technical University of Gdansk, Faculty of Technical Physics and Applied Mathematics, Department of Solid State Physics

  • WOJCIECH SADOWSKI

    Technical University of Gdansk, Faculty of Technical Physics and Applied Mathematics, Department of Solid State Physics

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