利用双粒子模型研究微量元素锆(Zr)的基体效应对Ni3Al-x atoms % Zr晶界内聚性的影响.模型显示, x[锆(Zr)的基体浓度]从0.1增加到0.5, 在晶界Zr富集是增加的; Ni富集和Al贫乏在x=0.3时趋于最大.模型还显示, Ni3Al-x atoms % Zr晶界的内聚性在x=0.3时为最佳.
Monte Carlo simulation with the energetics described by the embedded atom method has been employed to calculate dependence of the grain boundary cohesion on the Zr bulk atom concentration, for the Ni3Al-x % Zr (100%Ni100%Ni)[001]/Σ5(210)/36.87?symmetric tilt grain boundary, at the equilibrium. Calculations show that when x (the Zr bulk atom concentration) increases from 0.1 to 0.5, the Zr enrichment increases, both the Ni enrichment and the Al depletion maximizes at x=0.3. The calculations also show the best cohesion of the grain boundary at x=0.3.
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