Thermodynamic properties and phase transitions of silicon using a new MEAM potential

Liquid-Liquid Phase Transition in Supercooled Silicon

“…The SW potential considerably underestimates the densities. However it is comparatively better than other estimates from other classical empirical potentials [102,103].…”

“…We have extracted the ρ from the experimental reports of Langen et al (1998) [82], Egry (1999) [79], Sato et al (2000) [83], Rhim (2000) [50], Higuchi et al (2005) [76], Inatomi et al (2007) [80] and Watanabe et al (2007)[78]. We have used the simulation data reported byKeblinski et al (2002) [102] using the environment dependent interaction potential,Morishita (2006) [45] using ab initio simulation and Timonova et al (2010)[103]…”

Optimizing the MEAM potential for silicon

“…The 'reference-free' MEAM potential, here called RF-MEAM, differs from the standard MEAM potential in that it has no reference structure and no universal equation of state that this reference structure should satisfy. Consequently, the pair potential φ(r) becomes an explicit function instead of a function implicitly determined by equation (12). Because of this, quantities related to the reference structure, such as R ref,e and ρ ref,e , become meaningless and have to be redefined in other terms.…”

“…Apart from an increased flexibility in the choice of the pair potential, abandoning the concept of a reference structure and the associated 'Rose equation' requirement offers another advantage. Inverting equation (12), which is basically a sum over neighbor shells, to obtain φ(r), becomes increasingly complicated when the number of neighbor shells in the reference structure is large. Even in mildly complex crystal structures this already poses a problem.…”

“…The Stillinger-Weber [1], Tersoff [2], EDIP [3,4], MEAM [5][6][7][8][9] and MOD [10] potentials are just a few examples. To create some order in this relatively chaotic collection, comparative studies of silicon potentials have been published [11][12][13]. What comes out of these studies is that no potential is clearly superior to all others in every aspect of silicon behavior modeling.…”