Atomic structure and dissolution properties of yttrium‐containing phosphate glasses

Abstract

AbstractWe have conducted classical molecular dynamics simulations of three compositions of yttrium‐containing phosphate glasses, to study the atomic structure around yttrium, and understand how yttrium incorporation will affect the glass dissolution rate. The Y‐O bond length is about 2.2 Å and the coordination number is 6.3. To avoid effects due to different network connectivities, our compositions were chosen to keep the Qn distribution and network connectivity roughly constant, which was confirmed through direct calculation. For these compositions, the structure of the phosphate network is comprised of finite‐length chains of PO4 tetrahedra bound to the network modifiers. We showed that yttrium bonds to 4.2‐4.3 of these chains, compared to 3.8 for calcium, and 3.1‐3.2 for sodium. This implies that yttrium will bond more parts of the glass to the same place, and therefore, that yttrium incorporation will strengthen phosphate glass against dissolution, making it potentially suitable for radiotherapy applications where a durable glass is required.