A NEW CLASS OF EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTIONS FOR BULK AND CLUSTER PROPERTIES

Date

1992-06-01

Author

Erkoç, Şakir

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A new empirical many-body potential energy function (PEF) is proposed, which comprices two- and three-body atomic interactions. The two-body potential is a kind of hybrid function and the three-body potential is formed by additive and nonadditive functions. The additive part is expressed in terms of two-body interactions, and the nonadditive part is expressed as triple-dipole function. The PEF satisfies bulk cohesive energy, bulk stability condition, and bulk modulus. The PEF is parameterized for gold, silver, and copper elements in fc.c. crystal structure. The elastic constants of the elements are calculated, and the structural stability and energetics of microclusters containing 3 to 7 atoms of the same elements are investigated. The calculated elastic constants are in good agreement with experimental values, and the most stable microcluster geometries are qualitatively in agreement with the available literature data.

Subject Keywords

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57174

Journal

PHYSICA STATUS SOLIDI B-BASIC RESEARCH

DOI

https://doi.org/10.1002/pssb.2221710204

Collections

Department of Physics, Article

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A NEW EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION - APPLICATION TO MICROCLUSTERS Erkoç, Şakir (Wiley, 1989-04-01) A new empirical many‐body potential energy function is proposed which comprises two‐ and three‐body interactions. The two‐body potential is a kind of hybrid function and the three‐body potential is expressed in terms of the two‐body interactions. The parameters of the potential energy function can be easily evaluated using dimer data and the bulk cohesive energy of the system considered. The proposed potential energy function is parameterized for several elements in f.c.c., b.c.c., and diamond structures an...
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Citation Formats

Ş. Erkoç, “A NEW CLASS OF EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTIONS FOR BULK AND CLUSTER PROPERTIES,” PHYSICA STATUS SOLIDI B-BASIC RESEARCH, pp. 317–324, 1992, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57174.