Interatomic Potentials with Multi‐Body Interactions

Abstract

HALICIOGLI: (a), H. 0. PAMUK (b), and S. KRKOC (c) Various model potentials comprising two-a.nd three-body interactions are analyzed comparatively. In this study Tersoff (T), Tcrsoff-Dodson (TD), Stillinger-Wcbcr (SW), and Pearson-Takai-Httlicioglu-'l'illcr (P'I'HT) 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 arc also calculated in this work using the PTHT function. Applicability and limitations of each potential are delineated and discussed. In general, structural propcrtics calculated by these functions are found t.o be in better agreement with experiments than corresponding energy-related properties. Verschicdene Modellpotentialc fur Zwei-und Drei-Kiirpcrwcchselwirkungen werdcn im Vcrgleich analysicrt. Einguschlossen sind Tersoff (T)-, Tersoff-Dodson (TL))-, Stillinger-Webcr (SW)-und Poarson-Tskili-Halicioglu-Tiller (PTHT)-Potentialr und ihre Piihigkeit, verschiedenc Volumen-, Obcrfliichcn-und Clustereigenschaften von Silizium zu reproduzicrcn, werden untersucht. Fur eincn cxakten Vergleich werdcn die Eigenschaften von klcincn Silizium-Clnstern mit dcr PTHT-Funktion berechnet. Anwendbarkeit und Grenzen jeden Potentials werden aufgczeichnet und diskutiert. I m allgcmeinen wird gcfundcn, daB dic mit diesen Funktionen bereclineten Gtruktureigenschaften mit dcri Experimentcn bcsser ubcrcinstimmcn als entsprechende energieverknupfte Eigcnschaften.

Rigorous body-order approximations of an electronic structure potential energy landscape

“…Although this observation appears to be "common knowledge" we were unable to find references that provide clear evidence for it. However, some limited discussions and further references can be found in [10,25,27,48,88].…”

“…Even more striking is the fact that the MTP and ACE models which are both linear models based on a body-ordered approximation, currently appear to outperform the most advanced nonlinear models in regression and generalisation tests [68,104]. These recent successes are in stark contrast with the "folklore" that body-order expansions generally converge slowly, if at all [10,25,27,48,88]. The fallacy in those observations is typically that they implicitly assume a vacuum cluster expansion (cf.…”

Body-Ordered Approximations of Atomic Properties

“…Even more striking is the fact that the MTP and ACE models which are both linear models based on a body-ordered approximation, currently appear to outperform the most advanced nonlinear models in regression and generalisation tests [66,106]. These recent successes are in stark contrast with the "folklore" that body-order expansions generally converge slowly, if at all [10,25,27,46,86]. The fallacy in those observations is typically that they implicitly assume a vacuum cluster expansion (cf.…”

Multiple lattice inversion approach to interatomic potentials for compound semiconductors

“…The Keating valence-force-field (VFF) potentials [8] were also chosen to describe the properties of binary semiconductors and their alloys [9][10][11][12]. All of these models have the following characters: first, three-body interactions played a significant role in covalent systems and could not be ignored anyway [13]; second, only short-range interaction was considered with a cut distance to reproduce the overall properties of the materials; third, ionic effects were neglected; and last, these conventional interatomic potentials were established by some predetermined functional forms with a number of adjustable parameters, which were determined from some experimental or ab initio calculated near-equilibrium data.…”