Iron phosphate glass structure at different length scale with emphasis on the medium range: a classical molecular dynamic study

TL;DR

This study uses atomistic simulations to explore the medium-range order in iron phosphate glasses, linking structural features like ring sizes to the experimentally observed first sharp diffraction peak.

Contribution

It provides a detailed atomistic analysis connecting ring size distribution to the FSDP in structure factors, enhancing understanding of medium-range order in complex glasses.

Findings

Ring size distribution correlates with FSDP in structure factor.

Atomistic models validate experimental short and medium-range order data.

Inverse fitting links ring contributions to experimental diffraction peaks.

Abstract

Glasses are known to have medium range order (MRO) but its link to any experimentally measurable quantity is still ambiguous. The first sharp diffraction peak (FSDP) in structure-factor S(q) obtained from diffraction experiments on glasses has been associated with this MRO but understanding the fundamental origin of this universal peak is still an open problem. We have addressed this issue for a complex glass i.e. iron phosphate glass (IPG) through atomistic models generated from a hybrid approach (our in-house developed MC code with MD simulation). We have performed a comparative study by generating glass models from different initial configurations and randomization techniques. The developed IPG models were first validated with existing data on short range order (SRO) and MRO, through study of pair correlation functions, bond angle distributions and coordination number (CN) for SRO and rings distribution, FSDP in structure factor and void size distribution for MRO. The study of coordination environment of oxygen is specifically shown to aide in understanding glass formation through topological constraint theory. Thereafter to understand the fundamental origin of FSDP in S(q), structure factors were calculated corresponding to individual ring sizes present in the model. The relative contribution of these individual S(q)s in the total experimental S(q) is estimated using an inverse fitting approach. The contributions thus obtained directly correlated with rings size percentages in the models for the considered q-range. Through this exercise we can connect the rings distribution of an atomistic glass model with an experimentally measurable quantity like FSDP in S(q) for a complex glass like IPG.