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Abstract <p>The fluorine ion mobility in Pb<sub>0.8</sub><i>M</i><sub>0.2</sub>F<sub>2</sub> and Pb<sub>0.75</sub><i>M</i><sub>0.2</sub>K<sub>0.05</sub>F<sub>1.95</sub> (<i>M</i>&#xa0;= Ca, Ba) solid solutions with fluorite structure under normal conditions was calculated using classical molecular dynamics. It&#xa0;was shown that isovalent substitution of lead atoms by calcium atoms in a lead fluoride crystal increases the mobility of fluorine ions, while a similar substitution by barium atoms decreases it. Heterovalent substitution Pb&#xa0;→&#xa0;K naturally increases the fluorine ion mobility in the Pb<sub>0.75</sub>Ca<sub>0.2</sub>K<sub>0.05</sub>F<sub>1.95</sub> and Pb<sub>0.75</sub>Ba<sub>0.2</sub>K<sub>0.05</sub>F<sub>1.95</sub> solid solutions.</p>

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Computer Simulation of Fluorine Mobility in Solid Solutions with Fluorite Structure, Pb0.8M0.2F2 and Pb0.75M0.2K0.05F1.95 (M = Ca, Ba)

  • 期刊论文

  • 发表日期：

    2025年12月25日

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  • Q. Ji,
  • A. V. Petrov,
  • A. K. Ivanov-Schitz,
  • I. V. Murin

摘要

Abstract

The fluorine ion mobility in Pb0.8M0.2F2 and Pb0.75M0.2K0.05F1.95 (M = Ca, Ba) solid solutions with fluorite structure under normal conditions was calculated using classical molecular dynamics. It was shown that isovalent substitution of lead atoms by calcium atoms in a lead fluoride crystal increases the mobility of fluorine ions, while a similar substitution by barium atoms decreases it. Heterovalent substitution Pb → K naturally increases the fluorine ion mobility in the Pb0.75Ca0.2K0.05F1.95 and Pb0.75Ba0.2K0.05F1.95 solid solutions.