A COMPARISON BETWEEN MD- AND EXAFS-EXTRACTED STRUCTURAL DATA FOR TERNARY RbBrl – xIx
Bosko Jarosław 1, Rybicki Jarosław 1,2, Witkowska Agnieszka 1,2, Principi Emiliano 3
1 Faculty of Applied Physics and Mathematics, Gdańsk University of Technology,
Narutowicza 11/12, 80-952 Gdańsk, Poland
2TASK Computer Centre, Gdańsk University of Technology,
Narutowicza 11/12, 80-952 Gdańsk, Poland
3INFM UdR Camerino, Istituto di Fisica, Universita di Camerino,
via Madonna delle Careen, Camerino (MC), Italia
DOI: 10.12921/cmst.2002.08.02.07-12
OAI: oai:lib.psnc.pl:538
Abstract:
The structure of ternary salts of the composition RbBr1-xIx, x = 0.0, 0.1, 0.2, 0.4, 0.6, 0.8, 0.9 and 1.0 is discussed. In particular, a comparison is made of the structural results obtained from an X-ray absorption spectroscopy (XAS) experiment and the corresponding data obtained in classical molecular dynamics (MD) simulations. In MD simulations, realized in the isobaric-isothermal (NpT) ensemble, the Dixon and Sangster’s potential parameterisation (M. Dixon and M. J. L. Sangster, J. Phys. C: Solid State Phys., 9, 3381 (1976)) has been applied. The ability of the theoretical model of interatomic interaction to reproduce the structural properties observed in the EXAFS experiment is critically discussed.
References:
[1] A. Di Cicco, E. Principi, A. Filipponi, Phys. Rev., B65, 212106 (2002).
[2] M. F. Thorpe, E. J. Garboczi, Phys. Rev., B42, 8405 (1990).
[3] Y. Cai, M. F. Thorpe, Phys. Rev., B46, 15872 (1992).
[4] Y. Cai, M. F. Thorpe, Phys. Rev., B46,15879 (1992).
[5] J. C. Mikkelsen, J. B. Boyce, Phys. Rev., B28, 7130 (1983).
[6] J. B. Boyce, J. C. Mikkelsen, Phys. Rev., B31, 6903 (1985).
[7] A. Filipponi, A. Di Cicco, C. R. Natoli, Phys. Rev., B52, 15135 (1995).
[8] A. Filipponi, A. Di Cicco, Phys. Rev., B52,15122 (1995).
[9] A. Di Cicco, Phys. Rev., B53, 6174 (1996).
[10] M. Dixon, M. J. L. Sangster, J. Phys. C: Solid State Phys., 9, 3381 (1976).
[11] http://www.dl.ac.uk/TCSC/Software/DL_POLY/main.html
[12] A. Baranyai, I. Ruff, R. L. McGreevy, J. Phys. C: Solid State Phys., 19(4), 453 (1986).
The structure of ternary salts of the composition RbBr1-xIx, x = 0.0, 0.1, 0.2, 0.4, 0.6, 0.8, 0.9 and 1.0 is discussed. In particular, a comparison is made of the structural results obtained from an X-ray absorption spectroscopy (XAS) experiment and the corresponding data obtained in classical molecular dynamics (MD) simulations. In MD simulations, realized in the isobaric-isothermal (NpT) ensemble, the Dixon and Sangster’s potential parameterisation (M. Dixon and M. J. L. Sangster, J. Phys. C: Solid State Phys., 9, 3381 (1976)) has been applied. The ability of the theoretical model of interatomic interaction to reproduce the structural properties observed in the EXAFS experiment is critically discussed.
[1] A. Di Cicco, E. Principi, A. Filipponi, Phys. Rev., B65, 212106 (2002).
[2] M. F. Thorpe, E. J. Garboczi, Phys. Rev., B42, 8405 (1990).
[3] Y. Cai, M. F. Thorpe, Phys. Rev., B46, 15872 (1992).
[4] Y. Cai, M. F. Thorpe, Phys. Rev., B46,15879 (1992).
[5] J. C. Mikkelsen, J. B. Boyce, Phys. Rev., B28, 7130 (1983).
[6] J. B. Boyce, J. C. Mikkelsen, Phys. Rev., B31, 6903 (1985).
[7] A. Filipponi, A. Di Cicco, C. R. Natoli, Phys. Rev., B52, 15135 (1995).
[8] A. Filipponi, A. Di Cicco, Phys. Rev., B52,15122 (1995).
[9] A. Di Cicco, Phys. Rev., B53, 6174 (1996).
[10] M. Dixon, M. J. L. Sangster, J. Phys. C: Solid State Phys., 9, 3381 (1976).
[11] http://www.dl.ac.uk/TCSC/Software/DL_POLY/main.html
[12] A. Baranyai, I. Ruff, R. L. McGreevy, J. Phys. C: Solid State Phys., 19(4), 453 (1986).
