Investigating strengthening and softening mechanisms in Al/Ni multilayers via molecular dynamics simulations of uniaxial compression.

Due to their nanoscale features, nanometric multilayers can have a large variation in properties for varying bilayer heights. While the hardening at small feature sizes and the consequent softening at even smaller feature sizes have been observed for decades, the underlying mechanisms are still under debate. In this study, molecular dynamics uniaxial compression simulations are employed to study the mechanical properties of Al/Ni multilayers for bilayer heights h from 100 nm down to 5 nm. The effect of the microstructure on Young's modulus and the yield strength was investigated. Furthermore, the mechanical properties of equiatomic and equivolumetric multilayers were compared. A comparison with experimental results from the literature showed good agreement. Both the hardening at intermediate bilayer heights as well as the softening at very small bilayer heights were observed. The results are discussed in the context of possible hardening and softening mechanisms. While the Hall–Petch effect with a h − 1 / 2 scaling is not contradicted, it is shown that, although the underlying mechanisms are different, both the hardening as well as the softening are based on a general size effect with a scaling of ln (h) / h. [ABSTRACT FROM AUTHOR]