Determination of the structural and mechanical characteristics of high entropy Hf-Nb-Ta-Zr alloy
DOI:
https://doi.org/10.14295/vetor.v30i2.13090Keywords:
High entropy alloy, Molecular dynamics, Nanoindentation, Hf-Nb-Ta-ZrAbstract
In this article, the structural and mechanical behavior of the high entropy equiatomic alloy Hf-Nb-Ta-Zr was studied by using molecular dynamics simulations. The simulations were carried out in the free code LAMMPS in a system composed of 154,000 atoms interacting under the Embedded Atom Method (EAM) potential. The study was mainly focused on the body-centered cubic structure (BCC). This structure shows the highest structural stability or the lowest potential energy at 0 K. The alloy was subjected to nanoindentation tests under a spherical virtual indenter with a diameter of 40 Å. All the indentation tests were carried out at a temperature of 10 K to eliminate the thermal contributions of atoms in three crystallographic planes (001), (011), and (111) to identify anisotropic effects. The structural evolution of the alloy was analyzed by using the partial radial distribution function (PRDF), total radial distribution function (TRDF), and X-ray diffraction. The loading-unloading curves showed that the nanoindentation on the surface corresponding to the (011) plane requires the largest indentation force, of about 142 nN, while the (111) plane leads to the most significant elastic deformation before the plastic deformation onset.
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