Computational Modeling of the Liquid Structure of Grossular Ca₃Al₂Si₃O₁₂ Glass-Ceramics

• Authors: S. Senturk Dalgic , V. Guder
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

61.20.Ja

Discipline

• 61.20.Ja: Computer simulation of liquid structure

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 4
• Pages: 535-537

Dates

published

2016-04

Contributors

author

S. Senturk Dalgic

• Trakya University, Faculty of Science, Department of Physics, Balkan Campus 22030 Edirne, Turkey

author

V. Guder

• Trakya University, Faculty of Science, Department of Physics, Balkan Campus 22030 Edirne, Turkey

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Identifiers

DOI

10.12693/APhysPolA.129.535