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Adhesion of a bimetallic interfaceThe Hohenberg-Kohn and Kohn-Sham formalisms are used to examine binding (binding energy as a function of separation) for combinations of the simple metals Al(111), Zn(0001), Mg(0001), and Na(110) in contact. Similar metal contacts between Al, Zn, Mg, and Na are examined self-consistently in an ab initio calculation using the Kohn-Sham formalism. Crystallinity is included using the Aschroft pseudopotential via first order perturbation theory for the electron-ion interaction; and the ion-ion interaction is included exactly via a lattice sum. Binding energy was determined both in the local-density approximation and including gradient corrections to the exchange and correlation energy. Binding was found in all cases. In dissimilar metal contacts, interfacial bonding was greater than that in the weaker material predicting the possibility of metallic transfer. The nonzero position of the energy minimum in like metal contacts is explained in terms of consistency between the Ashcroft pseudopotential and the bulk charge density. Good agreement with experimental surface energies is obtained in the self-consistent calculation when nonlocal terms are included.
Document ID
19780021271
Acquisition Source
Legacy CDMS
Document Type
Thesis/Dissertation
Authors
Ferrante, J. (NASA Lewis Research Center Cleveland, OH, United States)
Date Acquired
September 3, 2013
Publication Date
June 1, 1978
Subject Category
Metallic Materials
Report/Patent Number
NASA-TM-78890
Accession Number
78N29214
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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