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- W3158450372 abstract "Abstract First principles calculation has been used to investigate the effects of Y on structural stability, mechanical property, and cohesion strength of Z r B 2 . It is revealed that the substitution of Zr by Y in Z r B 2 is energetically favorable, while decreases the structural stability and mechanical property of Z r B 2 . Calculation also shows that chemical potential of B ( μ B ) has an important effect on interface stability, i.e., the Zr- and B-terminated Y ( 0001 ) / Z r B 2 ( 0001 ) interfaces are thermodynamically more stable when −8.25eV ≤ μ B ≤ -7.87eV and −7.87 eV ≤ μ B ≤ -6.75 eV, respectively. Moreover, the addition of Y could considerably decrease the cohesion strength of Z r B 2 , 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." @default.
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- W3158450372 date "2021-07-01" @default.
- W3158450372 modified "2023-09-23" @default.
- W3158450372 title "Effects of yttrium on mechanical and cohesion properties of zirconium diboride" @default.
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- W3158450372 doi "https://doi.org/10.1016/j.vacuum.2021.110246" @default.
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