Calculation of Phonons on the Cu(100) Surface by the Embedded-Atom Method

Abstract

We present calculations, based on the embedded-atom method of phonon energies and polarizations on the clean Cu(lOO) surface. The atomic relaxations and the dynamical matrix are obtained, without fitting to surface properties, in one consistent calculation which is no more computationally demanding then pair potentials. Excellent agreement with experiment is obtained. We find that the force constants are qualitatively different from those obtained by fitting to two-body central-potential models, reflecting the many-body nature of the method and suggesting that fits based on central-potential models may be misleading.

Elastic interfacial waves in discrete and continuous media

“…This has been fully recognized in the case of surfaces 1,2 and a general finding is that surface relaxation/ reconstruction must be accounted for to attain agreement between experimental observations and lattice-dynamical calculations. 3 Studies of phonons at internal interfaces, such as grain boundaries, are rather rare, 4 presumably because techniques for direct measurements of phonons at such interfaces are less developed.…”

Vibrational and thermodynamic properties of metals from a model embedded-atom potential

“…In most cases thorough studies of bulk crystalline properties, such as the vibrational [20][21][22] and thermodynamic properties, have not been carried out. Such studies can provide important information about the general effectiveness of the models to the community of researchers involved in the application of the EAM to the study of metallic systems.…”

“…Johnson [19] has used the EAM to calculate heats of formation of a large number of binary alloys. There are a large number of surface and interface studies [20][21][22][23][24][25][26][27][28][29] involving the EAM by Daw, Nelson, Foiles, Baskes and co-workers. Readers interested in the formulation and applications of the EAM method should consult the review article by Daw et al [30].…”

Density-gradient-corrected embedded atom method

“…To date, EAM has been applied to a variety of material systems, such as liquids, metals and alloys, semiconductors, ceramics, polymers, nanostructures, and composite materials. Examples of problems that EAM has studied include structure, energetics and dynamics of lattice defects, [3][4][5] elastic response and phonons, [6][7][8] fracture and plastic deformation, [9][10][11] surface and surface growth, [12][13][14][15] thermodynamics properties, 16 phase transitions, 17 etc. The applications of EAM simulations have been reviewed in Ref.…”