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To reproduce the diamond structure of silicon, double lattice (DL) potentialconstructed from two interatomic potentials for face centered cubic (fcc)lattice, is proposed for molecular dynamics (MD) simulations. For the validitytest of MD simulation, the Tersoff potential, the Stillinger and Weber (SW)potential, the environment-dependent interatomic (EDI) potential, the chargeoptimized many-body (COMB) potential, and the modified embedded-atom (MEAM)potential have been also employed for comparison. The crystal lattice ofsimulated silicon system is identified by calculating the distributionfunctions of the distances between the atoms and the angles between the lineslinking an atom with its nearest neighbors. The results are also compared withthe perfect silicon crystal. The crystal lattice, the crystallizationtemperature, and elastic constants have been calculated from MD simulationsusing above potentials. The results show that the systems with modifiedTersoff, SW, EDI, COMB, and MEAM potentials could not exhibit the diamondstructure and only the DL potential gives diamond lattice. The ground state forDL potential is the wurtzite structure, and the metastable state formed duringrapid cooling is the cubic diamond structure. The physical parameters obtainedfrom the simulation with DL potential are in agreement with the experimentresults. This work indicated that only DL potential is valid for MD simulationof silicon crystal among above various potentials.

Double lattice potential for molecular dynamics simulation of silicon with demonstrated validity