Structural changes in zirconolite under α-decay.

We report the simulation of alpha recoil cascades in zirconolite (CaZrTi(2)O(7)) using the molecular dynamics method under a variety of simulation conditions. Interatomic potentials have been developed through fitting to crystalline and melted structures and their energy surfaces obtained from ab initio calculations. Single and double cascades have been modelled, showing that damage recovery in damaged crystalline material is greatly impaired when there are multiple events. The calcium ions are significantly easier to displace than other ions, which is consistent with a recent ab initio study of defect energies.

Elastic anomalies associated with transformation sequences in perovskites: I. Strontium zirconate, SrZrO(3).

Elastic behaviour associated with the hierarchy of tilting transitions in SrZrO(3) has been examined using resonant ultrasound spectroscopy on a ceramic sample at temperatures between 153 and 1531 K. Changes in slope of the evolution of resonance frequencies with temperature indicate that phase transitions occur at 1038 K ([Formula: see text]), 1122 K ([Formula: see text]), and 1367 K ([Formula: see text]). Strain analysis of previously recorded neutron diffraction data shows that the [Formula: see text] and [Formula: see text] transitions are close to tricritical in character, and that [Formula: see text] is first order. Deviations from the form of the elastic behaviour predicted by Landau theory are found. In particular, elastic softening in the vicinity of the [Formula: see text] transition suggests that local dynamical fluctuations between individual tilt systems occur, rather than a discontinuous switch from one phase to another. Determinations of the mechanical quality factor, Q, show that SrZrO(3) in the [Formula: see text] phase is a classically high-Q (i.e. non-dissipating) cubic material. I4/mcm and Imma phases both have much greater dissipation (low Q), which is tentatively attributed to the mobility of twin walls. The room temperature Pnma phase is unexpectedly much stiffer than both I4/mcm and Imma phases and has high Q. It appears that when two separate tilt systems operate, as in Pnma, they can interact to reduce strain/order parameter relaxations.

Elastic anomalies associated with transformation sequences in perovskites: II. The strontium zirconate-titanate Sr(Zr,Ti)O(3) solid solution series.

The sequence of phase transitions due to octahedral tilting across the Sr(Zr,Ti)O(3) solid solution series has been investigated by resonant ultrasound spectroscopy at high and low temperatures using ceramic samples. The elastic behaviour associated with phase transitions as a function of composition in Sr(Zr,Ti)O(3) at room temperature is proposed to be analogous to that as a function of temperature in SrZrO(3), with the [Formula: see text] transition at SrZr(0.57)Ti(0.43)O(3), [Formula: see text] at SrZr(0.35)Ti(0.65)O(3), and [Formula: see text] at SrZr(0.05)Ti(0.95)O(3). Changes in elastic constants and acoustic dissipation with temperature have been analysed for samples across the compositional range. The intermediate phases, I4/mcm and what is assumed to be Imma, appear to have stability fields across the full compositional range and both show large dissipation effects, most probably due to twin wall mobility. In contrast, the Zr-rich Pnma phase, which should contain transformation twin walls, is an unexpectedly stiff and non-dissipating material, similar to the high temperature and/or Ti-rich [Formula: see text] phase. In the case of Pnma, this is attributed to coupling between the two order parameters, which could impede relaxation responses to an applied stress. The [Formula: see text] structure is a classically stiff cubic perovskite and no transformation-related dissipation processes are expected.