Molecular dynamics simulations for nanoindentation response of metastable high entropy alloy

The phase transformation mechanism in stress-induced metastable high entropy alloy (HEA) is unclear. In this paper, the nanoindentation deformation behavior of martensitic high entropy alloy metals was investigated using molecular dynamics simulations to study the effects of temperature and crystal orientation on the phase transformation and mechanical response. It was found that the primary behavior of plastic deformation in Body-centered cubic (BCC)-type Ta metals is the emission of dislocations. At the same time, it is the growth of phase transition structures of metastable HEAs. Temperature can increase the ratio of phase transition atoms in metastable HEAs. Spherical nano-indenter realizes Polycrystalline phase transition structures in metastable HEAs. This work provides insight into the effects of temperature and crystal orientation on the mechanical properties of HEAs under nanoindentation and provides guidance for understanding the mechanical response of other monocrystalline materials with phase transformation properties. Graphical Abstract Nanoindentation simulation models, mechanical response curves, and nanoindentation results for pure metal Ta and high entropy alloys