Constructing A Small Strain Potential for Multi-Scale Modeling

Abstract

For problems relating to fracture, a consistent embedding of a quantum (QM) domain in its classical (CM) environment requires that the classical system should yield the same structure and elastic properties as the QM domain for states near equilibrium. It is proposed that an appropriate classical potential can be constructed using ab initio data on the equilibrium and weakly strained configurations calculated from the quantum description, rather than the more usual approach of fitting to a wide range of empirical data. The scheme is illustrated in detail for a model system, silica nanorod that has the proper stiochiometric ratio of Si:O as observed in real silica. The potential is chosen to be pairwise additive, with the same pair potential functional form as familiar phenomenological TTAM potential. Here, the parameters are determined using a genetic algorithm with force data obtained directly from a quantum calculation. The resulting potential gives excellent agreement with properties of the reference quantum calculations both for structure (bond lengths, bond angles) and elasticity (Young's modulus). The proposed method for constructing the classical potential is carried out for two different choices for the quantum mechanical description: a transfer Hamiltonian method (NDDO with coupled cluster parameterization) and density functional theory (with plane wave basis set and PBE exchange correlation functional). The quality of the potentials obtained in both cases is quite good, although the two quantum rods have significant differences.