Structural convergence properties of amorphous InGaZnO from simulated liquid-quench methods.

The study of structural properties of amorphous structures is complicated by the lack of long-range order and necessitates the use of both cutting-edge computer modeling and experimental techniques. With regards to the computer modeling, many questions on convergence arise when trying to assess the accuracy of a simulated system. What cell size maximizes the accuracy while remaining computationally efficient? More importantly, does averaging multiple smaller cells adequately describe features found in bulk amorphous materials? How small is too small? The aims of this work are: (1) to report a newly developed set of pair potentials for InGaZnO and (2) to explore the effects of structural parameters such as simulation cell size and numbers on the structural convergence of amorphous InGaZnO.

Computational characterization of the internal bonding and solvation structure for [Nb10O28]aq6-.

The chemistry of polyoxometalate ions is richly explored, but mostly via synthesis and experimental studies. Less emphasis has been placed on developing a robust computational understanding of their aqueous dynamics. In this work, we utilize both a previously created force-field model and ab initio molecular dynamics to explore the solvation structure of [Nb10O28]aq(6-).

Energetics of cation mixing in urania-ceria solid solutions with stoichiometric oxygen concentrations.

Cation mixing energetics in urania-ceria solid solutions with stoichiometric oxygen concentrations (U(1-y)Ce(y)O(2)) have been measured by high-temperature oxide-melt drop-solution calorimetry. Measurements have been performed on eight samples with compositions spanning y = 0.119 to y = 0.