An angular embedded atom method interatomic potential for the aluminum–silicon system

Abstract

A modified version of the Stillinger–Weber (SW) interatomic potential for pure Si has been developed. In contrast to the original SW form, the modified version allows one to grow diamond cubic crystal structures from the melt at high temperatures. Now, the modified SW potential has been combined with an embedded atom (EAM) description of pure Al developed by Mendelev et al to formulate an Al–Si binary potential of the angular EAM type. The Al–Si potential reproduces quite well the experimental enthalpy of mixing in the liquid. It also predicts an Al–Si phase diagram with a eutectic concentration for the liquid that agrees with experimental values within 4 at% and a eutectic temperature that differs from experimental values by just 13 K.

Comparative Study of Interatomic Interaction Potentials for Describing Indentation into Si Using Molecular Dynamics Simulation

“…On the other hand, the predictions of the SW and the AEAM potential are rather close to each other; in fact the AEAM even predicts more defects than the SW potential from which it was modified. This may be connected to the modification of the pair interaction term in the modified SW potential that exhibits a shallow minimum at the position of the third neighbor in the cd structure [8]. Godet et al [24] compare the response of Si to shear of the {111} planes along the ⟨110⟩ direction for SW, Tersoff and ab-initio Si and find that SW better reproduces the ab-initio results.…”

“…The Al part of the potential has been tested elsewhere [4]. The interspecies part of the potential has been optimized to describe the enthalpy of mixing for different compositions, the ground state energies of the L12 and B1 structures as well as the eutectic point and other features of the Al/Si phase diagram [8]. It describes Si quite similarly as the SW potential from which it was derived and predicts ample dislocation formation, while improving on the description on the high-temperature cd and wurtzite phase.…”

Cutting of Al/Si bilayer systems: molecular dynamics study of twinning, phase transformation, and cracking

“…The Al-Al interactions have been modeled using the embedded-atom model potential of Mendelev et al [37], while the Si-Si interactions are based on a modifcation of the Stillinger-Weber potential [38]. The interaction between the Al and Si atoms has been developed by Saidi et al [28].…”

“…Recently, the machining of Al/Si composites was treated by MD simulation [23][24][25][26][27], since available interatomic interaction potentials [28] are able to describe basic mechanic, plastic, and thermodynamic aspects of these composites sufficiently well. Here, the processes of nanoindentation and surface scratching of composites were investigated.…”

Free energy of steps at faceted (1 1 1) solid-liquid interfaces in the Si-Al system calculated using capillary fluctuation method

“…Beaucage and Mousseau [30] have reported the formation of a random mixture of stacking sequences of crystalline silicon layers during solidification using SW as well. In order to solve this problem Saidi et al [31] extended the cut off distance of the pair interaction in the original SW up to the third nearest neighbour and stabilized the diamond crystal structure with respect to the wurtzite crystal structure.…”