Elastic constants and homogenized moduli of manganese carbonate structure based on molecular dynamics and Reuss-Voigt-Hill methods

Abstract

With the development of computer technology, the crystal structure of atomic-scale dynamics simulation is a hot research in recent years. The manganese carbonate crystal structure is chosen as the research object, as the elasticity of manganese carbonate crystal structure has been studied based on the plane wave ultra-soft first-principles density functional theory framework pseudopotential method. Based on molecular dynamics, interatomic potential function was introduced to describe the interactions between atoms of manganese carbonate crystals and then elasticity contants of manganese carbonate crystals, bulk modulus, shear modulus, Young’s modulus were simulated. Influencing of the pressure on elastic properties has been studied, the results indicate that: 1) the structure of manganese carbonate crystal shows anisotropy due to the different types of atoms of Coulomb force and van der Waals forces; 2) elastic moduli are also obtained, of which the bulk modulus B is 107.682GPa, shear modulus G is 52.09GPa; 3) the values are very consistent to the results of Chen (B 108GPa and G 49.8GPa), thus the established model and the selected potential functions are verified to be reliable.