Abstract
First principles calculation has been used to investigate the effects of Y on structural stability, mechanical property, and cohesion strength of ZrB2. It is revealed that the substitution of Zr by Y in ZrB2 is energetically favorable, while decreases the structural stability and mechanical property of ZrB2. Calculation also shows that chemical potential of B (μB) has an important effect on interface stability, i.e., the Zr- and B-terminated Y(0001)/ZrB2(0001) interfaces are thermodynamically more stable when −8.25eV≤μB≤-7.87eV and −7.87 eV≤μB≤ -6.75 eV, respectively. Moreover, the addition of Y could considerably decrease the cohesion strength of ZrB2, and the Y particle and Zr-terminated Y/ZrB2 interface would be the fracture positions due to their low cohesion strength. The calculated results are in good agreement with experimental/calculated observations in the literature.
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