S L Chaplot
Articles written in Bulletin of Materials Science
Volume 7 Issue 1 March 1985 pp 31-34
Molecular-dynamics computer-simulation of an ionic molecular solid LiKSO4 has been carried out at 300 and 1000 K using the atom-atom potentials obtained from lattice dynamical studies. We observe hopping of lithium ions to interstitial positions which is related to reorientations of sulphate tetrahedra.
Volume 14 Issue 3 June 1991 pp 603-605 International Conference On Superconductivity—II
Coherent inelastic neutron scattering measurements have been carried out on the high temperature superconductors Tl2CaBa2Cu2O8 (Tl-2122,
Volume 14 Issue 4 August 1991 pp 959-962 International Conference On Superconductivity—III
Rigid-ion model calculations of phonon dispersion relations, densities of states and partial densities of states of the high
Volume 14 Issue 4 August 1991 pp 963-966 International Conference On Superconductivity—III
An empirical interatomic potential for YBa2Cu3O7−δ is determined for different oxygen contents (
Volume 20 Issue 6 September 1997 pp 739-744 India-Japan Seminar On New Materials
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.
Volume 22 Issue 3 May 1999 pp 279-285 Superhard Materials And High Pressure Studies
Molecular dynamics simulations, in combination with lattice dynamics studies, based on semiempirical interatomic potentials, have been very useful in the study of properties of complex novel materials at high temperature and pressure. Various properties such as the equation of state, elastic and thermodynamic properties, phase transitions and melting have been studied. These studies help in understanding the synthesis of important new and novel materials, especially the amorphous materials, compounds with unusually coordinated atoms, (e.g. with five-coordinated silicon atoms), materials with controlled thermal expansion, etc. A few examples will be discussed from our recent studies.
Volume 42 | Issue 6
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