Phenomenological many‐body potentials from the interstitial electron model. I. Dynamic properties of metals
- Creators
- Li, Mo
- Goddard, William A., III
Abstract
Inspired by the ab initio generalized‐valence‐bond calculations of small metal clusters, we propose a phenomenological many‐body interaction model, the interstitial electron model (IEM), for interactions of ions and electrons in metals. In this model, the valence electrons are treated as classical particles situated at the crystal lattice interstitial positions. Simple pair potentials are used for ions and interstitial electrons, allowing the inhomogeneity and anisotropy of electron density distributions to be taken into account phenomenologically. To test the efficacy and applicability of this approach, the IEM is applied to lattice dynamics in fcc metals: Cu,Ni,Ag,Au, Pd, Pt, Al, Ca, Sr, and γ‐Fe. The phonon dispersion relations, densities of states, and Debye temperature are calculated and found to be in good agreement with experiments. Extension of the IEM to the construction of a new many‐body potential in metals and alloys is discussed.
Additional Information
© 1993 American Institute of Physics. Received 6 November 1992; accepted 28 January 1993. This work was initiated with support from a grant from the National Science Foundation-Materials Research Groups (Grant No. DMR-8811795) and finished with support from NSF-CHE-91-100284. The facilities of the MSC/BI are supported also by grants from DOE-AI CD, Allied Signal, ASAHI Chemical, ASAHI Glass, BP America, Chevron, Xerox Corp., and Beckman Institute.Attached Files
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Additional details
- Eprint ID
- 63372
- Resolver ID
- CaltechAUTHORS:20160105-100151234
- DMR-8811795
- NSF
- CHE-91-100284
- NSF
- Department of Energy (DOE)
- Allied Signal
- Asahi Chemical
- Asahi Glass
- BP America
- Chevron
- Xerox Corporation
- Caltech Beckman Institute
- Created
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2016-01-05Created from EPrint's datestamp field
- Updated
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2021-11-10Created from EPrint's last_modified field