Atomistic Investigation of Mechanical Properties of Fe-Cr-Ni Alloy Using Molecular Dynamics Simulation

Molecular dynamics simulation methodology is widely used to explore numerous properties of engineering materials. This methodology is very economical and provides in-depth atomic information of materials properties like mechanical, thermal, electrical, corrosion properties, etc. In this study, a method called large-scale molecular dynamics simulation was used to look at the tensile and creep properties of a single-crystal Fe-Cr-Ni alloy. Many elements of physical metallurgy such as atomistic structural changes and dislocation activity during tensile and creep deformation have been explored. The adaptive common neighbor analysis (aCNA) and potential energy (PE) evolution have all been used to describe the atomistic placement of the Fe-Cr-Ni alloy during tensile deformation. The main results of this study could help us fully understand the atomic mechanical properties of different types of steel and similar alloys. This has helped improve the performance of engineering metals.