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Molecular dynamics simulation of ionic transport and thermodynamic properties in β-PbF2

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Abstract

In this work, a study through the use of molecular dynamics of the ionic conduction processes in lead fluoride in its beta phase, as well as the variation of the specific heat capacity with the temperature increase at constant pressure, is presented. In order to carry out the molecular dynamic simulations, the classic simulation package DL_POLY and the well-known interatomic interaction potentials of Walker et al. were used. This research shows how the calculated ionic conductivity is in agreement with different reported experimental measurements in the non-superionic region; however, this finding presents discrepancies for the superionic region. The molecular dynamics calculations for the specific heat cp in this material show high coincidence in the non-superionic region (300–600 K). Simulations by molecular dynamics show that fluorine ions behave as a liquid flowing through the structure of fixed ions of lead.

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Acknowledgments

This work was supported in part by COLCIENCIAS, Universidad del Valle and Universidad del Quindío.

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Authors and Affiliations

  1. Departamento de Física, Universidad del Valle, Cali, A.A. 25360, Colombia

    J. D. López & J. E. Diosa

  2. Centro de Excelencia en Nuevos Materiales (CENM), Universidad del Valle, Cali, A.A 25360, Colombia

    J. E. Diosa

  3. Laboratorio de Optoelectrónica, Universidad del Quindío, Armenia, Colombia

    H. Correa

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  1. J. D. López
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  3. H. Correa
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Correspondence to J. D. López.

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López, J.D., Diosa, J.E. & Correa, H. Molecular dynamics simulation of ionic transport and thermodynamic properties in β-PbF2. Ionics 25, 5383–5390 (2019). https://doi.org/10.1007/s11581-019-03073-7

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