Regulating the mechanical properties of nanocrystalline nickel via molybdenum segregation: an atomistic study

The effects of segregation of impurity molybdenum (Mo) atoms on the tensile mechanical properties of nanocrystalline nickel (Ni) are investigated with molecular dynamics simulation. The results show that the segregation of Mo atoms induces an obvious increase in the elastic modulus and strength of nanocrystalline Ni, and the strengthening effect is more significant with smaller grain size. When the grain size decreases below a critical value, at which the softening occurs in non-segregated Ni-Mo alloy, no evident softening phenomenon is observed in Mo-segregated systems. Furthermore, based on a bicrystal configuration, it is found that Mo atoms segregating to the grain boundary reduce the energy and mobility of the grain boundary, increasing the grain boundary stability and thus accommodating the strengthening. The present findings will shed light on the fabrication of high strength nanocrystalline materials by controlling the segregation of atoms.