Molecular Dynamics Modelling of Speromagnetism in Fe4(P2O7)3 Iron Phosphate Glass

Magnetic order has been studied heavily in crystalline oxides, but very little in oxide glasses due to their non-crystalline structure. The study is based around an unusual magnetic configuration discussed in Al-Hasni et al (Al-Hasni, 2011), which describes the spin structure of Fe4(P2O7)3 iron phosphate glass as being ”interpreted in terms of speromagnetic order”. This thesis aims to create a methodology for simulating magnetic spin moments in amorphous materials. The simulated models can then be used to compare amorphous magnetic properties to those seen experimentally and in literature. The study uses crystal structure coordinates to generate glass models by simulating melt and quench steps, before taking these models and applying magnetic spin moments to each iron atom. These parameters are then placed into Spinvert, a software package which is capable of optimising paramagnetic spin configurations to match experimental data. Spinvert outputs data related to spin correlations and simulates diffuse neutron scattering curves. The initial results obtained provide quantitative models of some rudimentary types of magnetic ordering in non-crystalline structures, allowing comparisons to be made between the models and experimental data.