Sang Kyu Kwak, Division of Chemical and Biomolecular Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore, 637459, Singapore and Yenni Cahyana, Division of Chemical and Biomolecular Enginnering, Nanyang Technological University, 62 Nanyang Drive, Singapore, 637459, Singapore.
Vacancies naturally exist in low concentrations yet make disproportionate effects to solid state properties. Especially, divacancy is of great importance to the diffusion phenomena in solids due to its high mobility. In close-packed hard sphere systems - face-centered-cubic (fcc) and hexagonal-close-packed (hcp) structures, thermodynamic properties (except elastic constants) such as free energy and concentration of monovacancies show close values with respect to density. However, case of divacancies shows otherwise. To study this, we resort to classical Molecular Dynamics to investigate mono and divacancies in two rhombic systems in corporation with the Pronk-Frenkel's grand canonical scheme. A simple extension of the Pronk-Frenkel method is theoretically constructed to study divancancy specifically. We found that the thermodynamic properties of divacancies are quite different in both structures, further there exist two distinct (intrinsic) properties of divacances in hcp with respect to directional order. We also present the relative binding energies of two monovacancies to show different behavior of die-off in terms of interactions of vacancies.