Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Phonon Study of Mg2Sio4 by using [VTBFS] Model
Author(s): Srivastava UCIn present manuscript author use lattice dynamical model ‘van der Waals three-body force shell model’ [VTBFSM] theoretical study of Mg2SiO4. The structural and physical data of simple oxides and potential was reported empirically by previous other different models for Mg2SiO4. The present model [VTBFS] is a advance model over previous used lattice models and it simply derived by fitting to the spectroscopic data with inclusion of (VW) and (TB) interaction in the frame work of (IRSM) ion polarizable rigid shell model. Density functional theory (DFT) was used to optimize the crystal structure of Mg2SiO4 thereafter studied about the thermal properties and (DOS) at the temperature 500 K. However, a considerable improvement on computational results has observed, which successfully predicted the properties of Mg2SiO4 and their aggregates validity with experimental results.
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