【摘 要】
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A Monte Carlo simulation, with the energetics described by the embedded atom method, has been employedto study the physical behaviour of boron atoms during rela
【机 构】
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Shanghai Institute of Nuclear Research, Chinese Academy of Sciences, PO Box 800-204, Shanghai 201800
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A Monte Carlo simulation, with the energetics described by the embedded atom method, has been employedto study the physical behaviour of boron atoms during relaxation of the Ni3AIBx grain boundary. It has alsobeen used to calculate not only the peak concentrations of Ni and B and the valley concentration of Al at thegrain boundary, but also the dependence of the grain boundary cohesion on the B bulk concentration. Duringrelaxation of impure Ni3AI grain boundaries, we suggest that, as the segregating species, the B atoms either insertinto interstices in the grain boundary or substitute Ni atoms. Meanwhile, as the inducing species, they induceNi atoms to substitute for Al atoms. Calculations show that in the equilibrium, when the B bulk concentrationx increases from 0. 1 to 0.9, the peak concentration of B increases, the peak concentration of Ni maximizes whilethe valley concentration of Al minimizes at x = 0.5. The calculations also show the best cohesion of the grainboundary at x = 0.5.
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