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Bulk silicon crystallizes in a diamond cubic crystal structure in which each atom has four nearest neighbors forming the sp 3 hybridized tetrahedral structure.
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Interatomic potentials (IPs) are reduced-order models for calculating the potential energy of a system of atoms given their positions in space and species. IPs treat atoms as classical particles without explicitly modeling electrons and thus are computationally far less expensive than first-principles methods, enabling molecular simulations of sign...
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Context 1
... which r i j = r i − r j is the bond length between atoms i and j, β jik is the bond angle formed by bonds i-j and i-k with the vertex at atom i. The parameters are , ˆ A, B, p, q, σ, a, ˆ λ, ˆ γ, and β 0 . The functional form is based on the lattice structure of bulk silicon shown in Fig. 2. The two-body term (Eq. (3)) models bond stretching and compression, and the three-body term (Eq. (4)) penalizes configurations away from the tetrahedral ground state structure of ...
Context 2
... we investigate the cohesive energy versus lattice parameter for ideal cubic diamond silicon (see structure in Fig. 2). The fitted SW and NN potentials are compared with the EDIP reference data in Fig. 7. Both potentials reproduce the equilibrium state well as seen in Table 3, however the NN potential with its flexible functional form is able to follow the reference data more closely across most of the range except for lattice parameters smaller than ...
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Interatomic potentials (IPs) are reduced-order models for calculating the potential energy of a system of atoms given their positions in space and species. IPs treat atoms as classical particles without explicitly modeling electrons and thus are computationally far less expensive than first-principles methods, enabling molecular simulations of sign...
