Australian Centre for Neutron Scattering
This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the influence of temperature, crustal structure, and surface-adsorbed water molecules on the nanopore's structural and dynamic properties. We performed classical molecular dynamics simulations of nanopore and bulk silica, and used density functional theory (DFT) calculations for bulk silica for comparison. The resulting VDOS shows relatively good agreement with DFT and experimental data. The temperature has a relatively low effect on the dry nanopore. The inclusion of H2O molecules significantly affects the VDOS. The low-energy modes are dominated by H2O VDOS and increase with loading. This work is an essential step towards characterizing silica nanopores via molecular dynamics and provides a valuable reference for experimental comparison with X-ray and neutron scattering VDOS results.
Cu2_2OSeO3_3 is a multiferroic insulating chiral magnet which exhibits various magnetic orderings at different conditions. The positions of these magnetic phase transitions are known to be sensitive to chemical substitution. Here, we present a universality class analysis of the Cu2_2OSe1x_{1-x}Tex_xO3_3 with (0x0.1)(0\leq x \leq 0.1). Tellurium is a non-magnetic ion which, upon substitution into the selenium positions of the structure, applies a positive chemical pressure and expands the crystal lattice. Our SANS and magnetometry data indicate that Te inclusion lowers the paramagnetic to helical ordering temperature and the critical field required for the conical to field polarised phase transition. By using the Heat-map Modified Iteration Method that evaluates critical behaviour on both sides of the transition, we show that the Heisenberg to Ising universality class transition of the initial ordering is robust to internal chemical pressure. Additionally, we attribute the decreases with doping in both critical temperature and critical field to be due to decreases in the strength of the Dzyaloshinskii-Moriya and Symmetric Exchange Interactions.
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