Abstract
Ab initio molecular dynamics (MD) calculations had been performed in this work to simulate the interactions of B with Fe, Al or Ca in metallurgical-grade silicon (MG-Si). The temperature of the MD simulations is 0K, the simulation time is 1ps. All the calculations were performed by using the CASTEP module of Materials Studio 4.3 software package. The geometry optimizations of impurities B with Fe, Al and Ca in MG-Si were performed with density functional theory (DFT) calculation. The Density of States of the optimized structures was calculated and the results have the potential application in guiding the boron removal from MG-Si by acid leaching.
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