A molecular dynamics study on the role of localised lattice distortions in the formation of Ni–Zr metallic glasses

The formation of Ni–Zr binary metallic glasses resulting from the introduction of localised crystalline lattice distortions is investigated by means of constant-temperature, constant-pressure molecular dynamics simulations. Substitutional solid solutions of various composition were created by inserting substitutional atoms into a pure lattice. The insertion of Zr atoms into the regular Ni lattice determined its volume expansion, while the insertion of Ni atoms into the Zr lattice induced a volume contraction. Local lattice distortions are associated with substitutional atoms due to the size mismatch between Ni and Zr. The radial distribution functions, the rms atomic displacement and the static order parameter are used to characterise the response of the system to the insertion of substitutional atoms. The gradual loss of crystalline long-range order is accompanied by a large elastic softening. It appears that the static order parameter represents the fundamental quantity to characterise the elastic behaviour of both Ni- and Zr-based solid solutions.