STRUCTURAL PROPERTIES OF CRYSTALLINE AND POLYCRYSTALLINE CR MODELS: A MOLECULAR DYNAMIC STUDY

By Mai Van Dung
DOI: DOI: 10.37550/tdmu.EJS/2024.04.599

In this paper, the structural properties of crystalline and polycrystalline Cr have been investigated using molecular dynamics simulations. The interaction between atoms is modeled via the MEAM potential. Periodic boundary conditions are applied in the x, y, and z directions. The structural characteristics are analyzed through the total energy function, heat capacity, radial distribution function, and angle distribution. Dynamics are evaluated through the analysis of mean squared displacement and diffusion coefficient. The results show that the melting temperature of crystalline Cr is higher than that of polycrystalline Cr, indicating that the polycrystal melts earlier. This information is important when considering material applications in high-temperature environments.