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Lattice dynamics and molecular dynamics simulation of complex materials
India-Japan Seminar On New Materials Volume 20 Issue 6 September 1997 pp 739-744
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Fulltext
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Permanent link:
https://www.ias.ac.in/article/fulltext/boms/020/06/0739-0744 -
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.
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Author Affiliations
- Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai - 400 085, India
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Dates
- Published
- September 1997
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