Comparison of embedded atom method potentials for small aluminium cluster simulations

Abstract

In this paper, we present a comparison of the performance of a series of embedded atom method potentials for the evaluation of bulk and small aluminium cluster geometries and relative energies, against benchmark density functional theory calculations. In general, the non-pairwise potential-B (NP-B), which was parametrized against Al cluster data, performs the best.

A computational study of ‘Al-kanes’ and ‘Al-kenes’

“…The body of literature focusing on metal clusters covers a broad variety of topics, with great interest shown by experimentalists [27][28][29][30][31][32] and theoreticians 1,[23][24][25][26]33,34 alike. As is now commonplace throughout the physical sciences, the reciprocity of experiment and theory is vital for new discoveries to be made.…”

“…23 There are a number of approaches taken in tackling this huge problem, as discussed in the relevant literature and the references therein. 1,[23][24][25][26] The structures of metal carbides are largely dependent on the valence electron configurations of the metals. Knowing that Al and C have 13 and 6 electrons respectively, the valence electron configuration of neutral C n Al m clusters will change from closed to open shell with even and odd numbers of Al atoms.…”

The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium

“…Aluminium is a very well studied material that has attracted attention of late owing to the interest in the use of light metal hydrides for hydrogen storage (Schuth et al, 2004;Kang et al, 2004). Results from recent work (Budi et al, 2009) on the generation of new semi-empirical force constant models for use in cluster calculations has typically been compared against reliable DFT calculations (Pham et al, 2011) (where comparisons are normally made with zone boundary frequencies), bulk properties (as above), and the density of vibrational states as obtained by both measurement and calculation (Tang et al, 2010). The simplicity of its crystal structure and the proliferation of these fitting models suggest the use of aluminium as an ideal test material for the methodology presented.…”

Geometry Optimization Calculations for the Elasticity of Gold at High Pressure

“…Over the past few decades, computer simulation techniques have become an important tool in science as an aid to the interpretation of experimental data for yielding an atomic level model [7]. Notably, two popular calculation methods, namely, classical physics based molecular dynamics (MD) and quantum-mechanics based density functional theory (DFT) methods, play a major role on the materials science and condensed matter scene to get reliable results on the physical properties of metals being dependent to accurate interatomic potentials [8]. For instance, embedded atom method (EAM) and its potentials are well-known schemes for the atomistic simulations of metallic materials [9][10][11].…”