Molecular Dynamics Simulation of High-Temperature Creep Behavior of Nickel Polycrystalline Nanopillars

As Nickel (Ni) is the base of important Ni-based superalloys for high-temperature applications, it is important to determine the creep behavior of its nano-polycrystals. The nano-tensile properties and creep behavior of nickel polycrystalline nanopillars are investigated employing molecular dynamics simulations under different temperatures, stresses, and grain sizes. The mechanisms behind the creep behavior are analyzed in detail by calculating the stress exponents, grain boundary exponents, and activation energies. The novel results in this work are summarized in a deformation mechanism map and are in good agreement with Ashby's experimental results for pure Ni. Through the deformation diagram, dislocation creep dominates the creep process when applying a high stress, while grain boundary sliding prevails at lower stress levels. These two mechanisms could also be coupled together for a low-stress but a high-temperature creep simulation. In this work, the dislocation creep is clearly observed and discussed in detail. Through analyzing the activation energies, vacancy diffusion begins to play an important role in enhancing the grain boundary creep in the creep process when the temperature is above 1000 K.

Automated summary

This study investigates the nano-tensile properties and creep behavior of nickel polycrystalline nanopillars through molecular dynamics simulations, analyzing the mechanisms behind the creep behavior by calculating stress exponents, grain boundary exponents, and activation energies. The results show that dislocation creep dominates at high stresses, while grain boundary sliding prevails at lower stresses; vacancy diffusion begins to play an important role in enhancing grain boundary creep when the temperature exceeds 1000 K.