Modelling of Surfaces. Part 1 : Monatomic Metallic Surfaces Using Equivalent Crystal Theory

Author:: Ferrante, John
Published:: Jul 1, 1994.
Physical Description:: 1 electronic document
Additional Creators:: Rodriguez, Agustin M. and Bozzolo, Guillermo

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Summary:

We present a detailed description of equivalent crystal theory focusing on its application to the study of surface structure. While the emphasis is in the structure of the algorithm and its computational aspects, we also present a comprehensive discussion on the calculation of surface energies of metallic systems with equivalent crystal theory and other approaches. Our results are compared to experiment and other semiempirical as well as first-principles calculations for a variety of fcc and bcc metals.

Other Subject(s):

METALLIC MATERIALS

Collection:

NASA Technical Reports Server (NTRS) Collection.

Note:

Document ID: 19940032951.
Accession ID: 94N37459.
NAS 1.15:106680.
NASA-TM-106680.
E-9020-PT-1.

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