• Lattice dynamics and molecular dynamics simulation of complex materials

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    • Keywords


      Molecular dynamics simulation; lattice dynamics; phase transitions; ionic solids; fullerene; high-temperature superconductors

    • Abstract


      In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc.

    • Author Affiliations


      S L Chaplot1

      1. Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai - 400 085, India
    • Dates

  • Bulletin of Materials Science | News

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      Posted on July 25, 2019

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