Crossover in atomic mobility underlying the glass transition in inorganic glasses.

While the glass transition is easy to identify macroscopically, the underlying atomic mechanisms which facilitate the transition from amorphous solid to fluid are still poorly understood. We conduct classical molecular dynamics simulations on a variety of inorganic glasses in order to identify these mechanisms. While also modelling larger systems, we find that the essential qualities which constitute a glass and its transition to a liquid are present even in systems containing only a few hundred atoms.

Self-diffusion in garnet-type LiLaZrO solid electrolytes.

Tetragonal garnet-type LiLaZrO is an important candidate solid electrolyte for all-solid-state lithium ion batteries because of its high ionic conductivity and large electrochemical potential window. Here we employ atomistic simulation methods to show that the most favourable disorder process in LiLaZrO involves loss of LiO resulting in lithium and oxygen vacancies, which promote vacancy mediated self-diffusion. The activation energy for lithium migration (0.

The encapsulation selectivity for anionic fission products imparted by an electride.

The nanoporous oxide 12CaO·7AlO (C12A7) can capture large concentrations of extra-framework species inside its nanopores, while maintaining its thermodynamical stability. Here we use atomistic simulation to predict the efficacy of C12A7 to encapsulate volatile fission products, in its stoichiometric and much more effective electride forms. In the stoichiometric form, while Xe, Kr and Cs are not captured, Br, I and Te exhibit strong encapsulation energies while Rb is only weakly encapsulated from atoms.

Resolving the structure of TiBe12.

There has been considerable controversy regarding the structure of TiBe12, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory (DFT) show the tetragonal phase space group I4/mmm to be more stable over all temperatures, while the hexagonal phase exhibits an imaginary phonon mode, which, if followed, would lead to the cell adopting the tetragonal structure. We then report the predicted ground state elastic constants and temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase.

Thermophysical and anion diffusion properties of (U ,Th )O.

Using molecular dynamics, the thermophysical properties of the (U ,Th )O system have been investigated between 300 and 3600 K. The thermal dependence of lattice parameter, linear thermal expansion coefficient, enthalpy and specific heat at constant pressure is explained in terms of defect formation and diffusivity on the oxygen sublattice. Vegard's law is approximately observed for solid solution thermal expansion below 2000 K.

Calculation of arrangement of oxygen ions and vacancies in double perovskite GdBaCo2O(5+δ) by first-principles DFT with Monte Carlo simulations.

The configurations of oxygen ions and vacancies at various oxygen stoichiometries and temperatures in double perovskite oxides (GdBaCo2O(5+δ), 0 ≤ δ ≤ 1) have been determined by density functional theory (DFT) combined with Monte Carlo (MC) simulations. The MC simulations confirmed the existence of a superstructure at δ = 0.5, showing alternating linear ordering of oxygen ions and vacancies along the b-axis in the GdO layer.

Strain fields and line energies of dislocations in uranium dioxide.

Computer simulations are used to investigate the stability of typical dislocations in uranium dioxide. We explain in detail the methods used to produce the dislocation configurations and calculate the line energy and Peierls barrier for pure edge and screw dislocations with the shortest Burgers vector ½⟨110⟩. The easiest slip system is found to be the {100}⟨110⟩ system for stoichiometric UO(2), in agreement with experimental observations.

Interstitialcy diffusion of oxygen in tetragonal La2CoO(4+δ).

We report on the mechanism and energy barrier for oxygen diffusion in tetragonal La(2)CoO(4+δ). The first principles-based calculations in the Density Functional Theory (DFT) formalism were performed to precisely describe the dominant migration paths for the interstitial oxygen atom in La(2)CoO(4+δ). Atomistic simulations using molecular dynamics (MD) were performed to quantify the temperature dependent collective diffusivity, and to enable a comparison of the diffusion barriers found from the force field-based simulations to those obtained from the first principles-based calculations.

Generating the option of a two-stage nuclear renaissance.

Concerns about climate change, security of supply, and depleting fossil fuel reserves have spurred a revival of interest in nuclear power generation in Europe and North America, while other regions continue or initiate an expansion. We suggest that the first stage of this process will include replacing or extending the life of existing nuclear power plants, with continued incremental improvements in efficiency and reliability. After 2030, a large-scale second period of construction would allow nuclear energy to contribute substantially to the decarbonization of electricity generation.

Molecular dynamics study of oxygen diffusion in Pr(2)NiO(4+delta).

Oxygen transport in tetragonal Pr(2)NiO(4+delta) has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr(2)NiO(4+delta) is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations.

Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides.

Ceramics destined for use in hostile environments such as nuclear reactors or waste immobilization must be highly durable and especially resistant to radiation damage effects. In particular, they must not be prone to amorphization or swelling. Few ceramics meet these criteria and much work has been devoted in recent years to identifying radiation-tolerant ceramics and the characteristics that promote radiation tolerance.