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Published September 27, 1995 | public
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Polarization Effects in the AgBr Interaction Potential

Kiang, Ching-Hwa
Goddard, William A., III ORCID icon
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Abstract

A pairwise additive interaction potential (including a shell model to account for ion polarizabilities) was developed for describing crystalline AgBr. It was constructed by fitting experimental data, including lattice constant, phonon frequencies at the Γ and X points, dielectric constant, cohesive energy, and elastic constants. The predicted results compare favorably with experimentally measured values. The influence of polarization effects on the various crystal properties is discussed.

Additional Information

© 1995 American Chemical Society. Received: April 13, 1995; In Final Form: July 28, 1995. We thank Dr. Naoki Karasawa for helpful discussions and Molecular Simulations Inc. for use of POLYGRAF. The research was funded by the NSF (CHE 91-100289, CHE 94-13930, and ASC 92-100368). The facilities of the MSC are also supported by grants from DOE-BCTR, Allied-Signal Corp., Aramco, Asahi Chemical, Asahi Glass, BP Chemical, Chevron Petroleum Technology, Oronite, BF Goodrich, Xerox, Vestar, Hercules, Hughes Research Lab., and Beckman Institute. Some calculations were carried out at the NSF Supercomputer Centers (Pittsburgh and San Diego) and on the JPL Cray.

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