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 language | English |
|---|---|
| Pages (from-to) | 3036-3041 |
| Number of pages | 6 |
| Journal | Journal of Applied Physics |
| Volume | 86 |
| Issue number | 6 |
| Publication status | Published - Sep 1999 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physics and Astronomy (miscellaneous)
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Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2 . / Ogata, Shuji; Iyetomi, Hiroshi; Tsuruta, Kenji; Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya.
In: Journal of Applied Physics, Vol. 86, No. 6, 09.1999, p. 3036-3041.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2
AU - Ogata, Shuji
AU - Iyetomi, Hiroshi
AU - Tsuruta, Kenji
AU - Shimojo, Fuyuki
AU - Kalia, Rajiv K.
AU - Nakano, Aiichiro
AU - Vashishta, Priya
PY - 1999/9
Y1 - 1999/9
N2 - 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.).
AB - 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.).
UR - http://www.scopus.com/inward/record.url?scp=0000956378&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000956378&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0000956378
VL - 86
SP - 3036
EP - 3041
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 6
ER -