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ZHENG Li-ping, LI Dou-xing, ZHANG Xiu-rong. Simulations of Bulk Effects of Zr on Cohesion of Ni3Al Grain Boundary[J]. Nuclear Physics Review, 2005, 22(1): 106-109. DOI: 10.11804/NuclPhysRev.22.01.106
Citation: ZHENG Li-ping, LI Dou-xing, ZHANG Xiu-rong. Simulations of Bulk Effects of Zr on Cohesion of Ni3Al Grain Boundary[J]. Nuclear Physics Review, 2005, 22(1): 106-109. DOI: 10.11804/NuclPhysRev.22.01.106
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Simulations of Bulk Effects of Zr on Cohesion of Ni3Al Grain Boundary

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  • 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%Ni\\100%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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