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DY: Fachverband Dynamik und Statistische Physik
DY 54: Poster: Complex, Fluids, Glasses, Granular
DY 54.7: Poster
Donnerstag, 4. April 2019, 15:00–18:00, Poster B2
Structural and mechanical properties of sodium, magnesium, and calcium metaphosphate glasses: insights from molecular dynamics simulations — •Achraf Atila and Erik Bitzek — Materials Science & Engineering, Institute I, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU)
Phosphate glasses are of great interest in various industrial, technological and clinical applications. Compared to silicate glasses, they have a lower glass transition and melting temperatures. Doping phosphate glasses by alkali or alkaline earth ions reduces the glass transition temperature and makes them more chemically durable. Metaphosphate glasses, defined as the composition in which the ratio O/P is three, have a chain-like structure made of PO4 tetrahedra. These glasses are usually isotropic due to the random orientation of the chains. Until now, there are few atomistic simulations studies on the mechanical and structural properties of binary metaphosphate glasses. Here, we present molecular dynamics simulations regarding the effect of different non-framework cations (Na+, Ca2+, Mg2+) on the structural and the mechanical properties of the metaphosphate glasses using a Morse-type pair potential with Coulomb interactions (J. Phys. Chem. B, 2006, 110 (24), pp 11780−11795). We investigate and compare the mechanical properties of these glasses by applying tension, compression, and shear. Radial distribution functions, their projections on spherical harmonics and angular distribution functions are used for analyzing the glasses structure.