Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation

Nanoindentation tests are performed by molecular dynamics simulation to explore the mechanical properties of nanocrystalline B2 CuZr shape memory alloys with average grain sizes ranging from 6 to 18 nm. Some paramount aspects are monitored, including indentation force-depth curve, hardness, yield strength, and elastic recovery. The results demonstrate an inverse Hall-Petch effect, i.e., the hardness decreases with the decrease in grain size. For the single crystalline B2 CuZr, dislocation nucleation and propagation are the major plastic mechanisms. However, grain cleavage, grain boundary compression, and grain rotation prevail over the plastic behaviors of nanocrystalline B2 CuZr alloys. The elastic recovery becomes stronger with the increase in grain size. Besides, the effects of temperature, indenter size, and indenter speed on the nanoindentation responses are evaluated quantitively.