Indentation Behavior of Zr-Based Metallic-Glass Films via Molecular-Dynamics Simulations

Molecular dynamics (MD) models of the Zr-based metallic-glass film (Zr₄₇Cu₃₁Al₁₃Ni₉, in atomic percent) were constructed by simulating sputter depositions on the titanium substrate. The as-deposited films were used as initial structures for subsequent nanoindentation simulations. For the deposition simulations, a many-body, tight-binding (TB) potential was adopted for interatomic interactions among the multiple species of atoms. The interactions between the metallic atoms and working gas (Ar⁺) were modeled with the pairwise Moliere potential. The TB potential parameters for unlike atoms were chosen to be the algebraic average of those for like ones, and hence, the MD simulations provide qualitative information. The deposition simulations revealed an amorphous morphology in the as-deposited films. Indentation simulations with a right-angle conical indenter tip showed a homogeneous flow to form pileups on the surface of the metallic glass around the indent. The pileup index calculated from MD is consistent with that obtained from the experiment. Moreover, our MD results show that the pileup index exhibits anomalies, which are defined as unusual changes in the values of the pileup index, around the experimentally found glass-transformation temperature through in situ indentation simulations at elevated temperatures. From indentation load-displacement curves at various temperatures, indentation modulus and hardness obtained from MD simulations were in qualitative agreement with experimental findings in terms of their decreasing rates with respect to the temperature. Three-dimensional atomic-strain calculations revealed strain localization and propagation of shear bands under the indenter tip at their initial evolution stages after the formation of shear transformation zones. In addition, higher loading rates decrease hardness, cause larger disturbed regions under the indent, and enlarge shear-banding patterns.