Computational Modeling of the Liquid Structure of Grossular Ca3Al2Si3O12 Glass Ceramics

İngilizce (OpenAlex)

In this work, we present an atomistic model to simulate the structural and some thermodynamic properties of biomaterials as a test case of grossular glass-ceramics.The potential model used in our simulations included short range Born-Mayer type forces and long-range Coulomb interactions.We modelled the atomistic structure of grossular using the different structural optimization methods in conjunction with molecular dynamics simulations.The calculated values of the lattice constant, bulk modulus, elastic constants and cohesive energy are in reasonable agreement with experimental measurements and previous data.The melting point of grossular produced from a volume of the heating process is in a good agreement with literature.Comparison of the predictions of partial pair distribution functions and available experimental data shows that this model has simulated the liquid structure of grossular reasonably well.