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Journal of Chemical Physics / Volume 133 / Issue 9 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 133, 094102 (2010); http://dx.doi.org/10.1063/1.3475565 (9 pages)

A first principles based polarizable O(N) interatomic force field for bulk silica

J. R. Kermode1, S. Cereda1, P. Tangney2, and A. De Vita1

1Department of Physics, King’s College London, Strand, London WC2R 2LS, United Kingdom
2Department of Physics and Department of Materials, Imperial College London, London SW7 2AZ, United Kingdom

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(Received 30 March 2010; accepted 14 July 2010; published online 2 September 2010)

We present a reformulation of the Tangney–Scandolo interatomic force field for silica [ J. Chem. Phys. 117, 8898 (2002) ], which removes the requirement to perform an Ewald summation. We use a Yukawa factor to screen electrostatic interactions and a cutoff distance to limit the interatomic potential range to around 10 Å. A reparametrization of the potential is carried out, fitting to data from density functional theory calculations. These calculations were performed within the local density approximation since we find that this choice of functional leads to a better match to the experimental structural and elastic properties of quartz and amorphous silica than the generalized gradient approximation approach used to parametrize the original Tangney–Scandolo force field. The resulting O(N) scheme makes it possible to model hundreds of thousands of atoms with modest computational resources, without compromising the force field accuracy. The new potential is validated by calculating structural, elastic, vibrational, and thermodynamic properties of α-quartz and amorphous silica.

© 2010 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. FORCE FIELD
    1. Overview
    2. Screened electrostatic interactions
  3. PARAMETRIZATION
  4. RESULTS
    1. Implementation
    2. Structural and elastic properties of quartz
    3. Vibrational properties
    4. Amorphous silica
  5. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, density functional theory, electrostatics, molecular force constants, quartz

PACS

  • 71.20.Ps

    Other inorganic compounds

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3475565

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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