Lattice dynamics and molecular dynamics simulation of complex materials |
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Authors: | S L Chaplot |
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Affiliation: | (1) Solid State Physics Division, Bhabha Atomic Research Centre, 400 085 Mumbai, India |
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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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Keywords: | Molecular dynamics simulation lattice dynamics phase transitions ionic solids fullerene high-temperature superconductors |
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