Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2

Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

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56 Citations (Scopus)

Abstract

An interatomic potential model has been developed for molecular-dynamics simulations of TiO2 (rutile) based on the formalism of Streitz and Mintmire [J. Adhes. Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity equalization principle. The present model potential reproduces the vibrational density of states, the pressure-dependent static dielectric constants, the melting temperature, and the surface relaxation of the rutile crystal, as well as the cohesive energy, the lattice constants, and the elastic moduli. We find the physical properties of rutile are significantly affected by dynamic charge transfer between Ti and O atoms. The potential allows us to perform atomistic simulations on nanostructured TiO2 with various kinds of interfaces (surfaces, grain boundaries, dislocations, etc.).

Original languageEnglish
Pages (from-to)3036-3041
Number of pages6
JournalJournal of Applied Physics
Volume86
Issue number6
DOIs
Publication statusPublished - Sep 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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