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Interstitial-electron model for lattice dynamics in fcc metals

Li, Mo and Goddard, William A. III (1989) Interstitial-electron model for lattice dynamics in fcc metals. Physical Review B, 40 (18). pp. 12155-12163. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:LIMprb89

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Abstract

We propose and test the interstitial-electron model (IEM) for lattice dynamics in close-packed structures. The IEM model treats the valence electrons as classical lattice particles localized at interstitial tetrahedral positions, as suggested by the ab initio generalized-valence-bond cluster calculations of McAdon and Goddard. We apply the IEM to the fcc metals Ni, Pd, Pt, Ag, Au, and Cu using a simple six-parameter description (nearest-neighbor electron-electron, electron-ion, ion-ion terms, each with two parameters) to exactly fit lattice constants, elastic constants (C11,C12,C44), and the two lattice modes at the X point in the first Brillouin zone. The predicted phonon-dispersion relations are in excellent agreement with experiment for all branches in the high-symmetry [100], [110], and [111] directions. The explicit inclusion of valence electrons in the interparticle interactions implicitly includes what would be considered as many-body effects in the usual ion-ion scheme (e.g., C12≠C44). Such force fields should also be useful for describing nonperiodic systems (surfaces, clusters, and defects).


Item Type:Article
Additional Information:©1989 The American Physical Society Received 21 November 1989 This work was initiated with support from the National Science Foundation -- Materials Research Groups (Grant No. DMR-8811795) and completed with support from the Air Force Office of Scientific Research (Grant No. AFOSR-88-0051). One of the authors (M.L.) would like to thank Dr. Channing Ahn for assisting him in the use of the Caltech Materials Research Group computer facilities.
Record Number:CaltechAUTHORS:LIMprb89
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:LIMprb89
Alternative URL:http://dx.doi.org/10.1103/PhysRevB.40.12155
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6575
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:13 Dec 2006
Last Modified:26 Dec 2012 09:23

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