Nano Simulation Study of Mechanical Property Parameter for Microstructure-Based Multiscale Simulation

摘要

We proposed a microstructure-based multiscale simulation of duplex stainless steel by using the multi-phase field method and finite element method software. Use of an accurate elastic constant is the key to the success of these simulations. However, it is difficult to obtain the elastic constant for the each constituent phase in multicomponent steels from a database and datebook. Herein, the elastic constant of each constituent phase of duplex stainless steel (Fe-Cr-Ni alloy) was calculated by first-principles and molecular dynamics (MD) simulation. The commercial software VASP was used to estimate the elastic constants of the bcc structure. On the other hand, the open-source MD software LAMMPS was used to estimate the elastic constants of the fcc structure. Calculations were performed using 10,000 models in which the Cr and Ni atoms were repositioned at random by MD simulation. The elastic constant volumes showed a Gaussian-like distribution, and this was explained using a radial distribution function. The calculated elastic constants C11, C12, and C44 were good agreement with experimental values.