• Properties of calcium fluoride up to 95 kbar: A theoretical study

    • Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/033/04/0413-0418

    • Keywords

       

      Thermodynamic properties; thermal expansion; bulk modulus; calcium fluoride.

    • Abstract

       

      We have studied the high-pressure and high-temperature behaviour of calcium fluoride (CaF2) using molecular dynamics simulations with the Born–Mayer–Huggins potentials. The thermal (pressure-volume) equation of state, radial distribution functions (RDFs) just nearby the melting temperature, isothermal bulk modulus, and volume thermal expansion coefficients were calculated from the isobaric and isothermal ensemble. Structural and thermodynamical properties at ambient temperature were well reproduced for the cubic fluorite-type phase of CaF2. At an extended pressure and temperature ranges, the thermal expansivity and bulk modulus of CaF2 have also been predicted. The RDFs indicated that the melting temperature is bracketed between 1600 and 1700 K, and the thermodynamic properties of CaF2 with fluorite-type cubic structure are investigated in the pressure range 0–95 kbar and temperature up to 1600 K.

    • Author Affiliations

       

      Chun-Sheng Wang1

      1. School of Traffic and Transportation, Lanzhou Jiaotong University, Lanzhou 730070, PR China
    • Dates

       
  • Bulletin of Materials Science | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2017-2019 Indian Academy of Sciences, Bengaluru.