Investigating Mechanical Properties of Calcite Using Molecular Dynamic Simulations and Nano- Indentation Experiments

Calcite is a carbonate mineral and the most stable polymorph of calcium carbonate (CaCO3). We conduct molecular dynamic (MD) simulation on the single crystal of calcite in order to obtain the hardness and modulus and validation of the same via Nano-indentation experiment. Nevertheless Nano-indentation Method is a practical Method to obtain mechanical properties owing to some limitations it’s not applicable to investigate the effect of indenters on mechanical properties. Hence molecular dynamics simulation of Nano-indentation on the single crystal of calcite (caco3) using conical, spherical and cubic indenter was carried out. Afterward, mechanical properties such as hardness and modulus using Oliver Pharr method with the maximum force of 10Mn from the slop of unloading curve has been calculated. The result show that the mechanical properties obtained by conical indenter have a good consistency with the experimental data. Moreover, the indentation rate doesn’t influence on the elastic modulus and hardness of the samples.