Molecular Dynamics Simulations Of Some Amorphous And Crystalline Photonic Materials

Pradeep P. Phule, Pierre A. Deymier, Subhash H. Risbud

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3 Scopus citations


Constant pressure molecular dynamics (MD) simulations have been used to simulate amorphous and crystalline forms of BaTiO3 and TiO2. Simulation results for pure BaTiO3 and TiO2 glasses show fourfold titanium coordination with a Ti-O bond distance of 1.8 Å, consistent with experimental evidence for the structure of titania doped glasses for all optical switching and ultra low expansivity (ULE) TiO2–SiO2 glasses. Radial distribution function data for crystalline, liquid, and amorphous forms of BaTiO3 were also obtained. The displacement polarization and its contribution to susceptibilities have been calculated by application of an electric field to the simulation cell. The calculated ionic dielectric constants (Ki) for simulated NaCl (crystal), TiO2 glass, and TiO2 (crystal) were 3.34, 5.96, and 19.4 as compared to the experimental values of ≈3.34, 3–10, and 78, respectively. The calculated cubic nonlinear susceptibility (ξ3) values for NaCl (crystal), TiO2 (glass), and TiO2 (crystal) were, respectively, 0.194, 2.175, and 4.68 (× 10-18m2V-2). The increase in ξ3 values is consistent with experimentally observed trends of the linear refractive indices. Improved agreement between experimental and calculated values of susceptibilities and dielectric constant was obtained for materials with higher ionicity.

Original languageEnglish (US)
Pages (from-to)1104-1109
Number of pages6
JournalJournal of Materials Research
Issue number5
StatePublished - May 1990

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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