Atomistic simulations of the effect of Zr addition on the microstructure and plastic deformation of nanocrystalline copper
K Zhou and T Zhang and B Liu and YJ Yao, PHYSICA B-CONDENSED MATTER, 547, 33-37 (2018).
The effect of adding Zr at grain boundaries on the microstructure and plastic deformation of nanocrystalline copper has been investigated by molecular dynamics simulations. Zr addition broadens grain boundaries, and with increasing Zr contents, the disorder of grain boundaries increases and the mean potential energy of grain boundary atoms decreases. The strength of nanocrystalline copper increases with increasing Zr contents up to 4.1 at.% and decreases with further increase in the Zr content. The CuZr alloy with 4.1 at.% of Zr has the highest strength. The simulation results indicate that Zr addition improves the strength of nanocrystalline copper due to grain boundary strengthening, but excess Zr content results in a broadening of the grain boundaries that softens the CuZr alloys. These results suggest that there is a critical addition content when allying nanocrystalline metals with the addition of immiscible elements to improve their strength.
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