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Interatomic Potentials with Multi‐Body Interactions
Author(s) -
Haliciogli T.,
Pamuk H. O.,
Erkoc S.
Publication year - 1988
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221490108
Subject(s) - interatomic potential , cluster (spacecraft) , many body theory , materials science , work (physics) , statistical physics , function (biology) , molecular physics , chemical physics , molecular dynamics , physics , thermodynamics , chemistry , computational chemistry , condensed matter physics , computer science , programming language , evolutionary biology , biology
Various model potentials comprising two‐ and three‐body interactions are analyzed comparatively. In this study Tersoff (T), Tersoff‐Dodson (TD), Stillinger‐Weber (SW), and Pearson‐Takai‐Halicioglu‐Tiller (PTHT) potentials are included and their capabilities in reproducing various bulk, surface, and small cluster properties of silicon are investigated. For a proper comparison properties of small Si clusters are also calculated in this work using the PTHT function. Applicability and limitations of each potential are delineated and discussed. In general, structural properties calculated by these functions are found to be in better agreement with experiments than corresponding energy‐related properties.