59 research outputs found
Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia
The high-temperature cubic-tetragonal phase transition of pure stoichiometric
zirconia is studied by molecular dynamics (MD) simulations and within the
framework of the Landau theory of phase transformations. The interatomic forces
are calculated using an empirical, self-consistent, orthogonal tight-binding
(SC-TB) model, which includes atomic polarizabilities up to the quadrupolar
level. A first set of standard MD calculations shows that, on increasing
temperature, one particular vibrational frequency softens. The temperature
evolution of the free energy surfaces around the phase transition is then
studied with a second set of calculations. These combine the thermodynamic
integration technique with constrained MD simulations. The results seem to
support the thesis of a second-order phase transition but with unusual, very
anharmonic behaviour above the transition temperature
Relative energetics and structural properties of zirconia using a self-consistent tight-binding model
We describe an empirical, self-consistent, orthogonal tight-binding model for
zirconia, which allows for the polarizability of the anions at dipole and
quadrupole levels and for crystal field splitting of the cation d orbitals.
This is achieved by mixing the orbitals of different symmetry on a site with
coupling coefficients driven by the Coulomb potentials up to octapole level.
The additional forces on atoms due to the self-consistency and polarizabilities
are exactly obtained by straightforward electrostatics, by analogy with the
Hellmann-Feynman theorem as applied in first-principles calculations. The model
correctly orders the zero temperature energies of all zirconia polymorphs. The
Zr-O matrix elements of the Hamiltonian, which measure covalency, make a
greater contribution than the polarizability to the energy differences between
phases. Results for elastic constants of the cubic and tetragonal phases and
phonon frequencies of the cubic phase are also presented and compared with some
experimental data and first-principles calculations. We suggest that the model
will be useful for studying finite temperature effects by means of molecular
dynamics.Comment: to be published in Physical Review B (1 march 2000
First-principles characterization of a heteroceramic interface: ZrO2(001) deposited on an alpha-Al2O3(1(1)over-bar02) substrate
The measurement of stress and phase fraction distributions in pre and post-transition Zircaloy oxides using nano-beam synchrotron X-ray diffraction
Zircaloy-4 oxide stress profiles and tetragonal:monoclinic oxide phase fraction distributions were studied using nano-beam transmission X-ray diffraction. Continuous stress relief and phase transformation during the first cycle of oxide growth was observed. The in-plane monoclinic stress was shown to relax strongly up to each transition, whereas in-plane tetragonal stress-relief (near the metal-oxide interface) was only observed post transition. The research demonstrates that plasticity in the metal and the development of a band of in-plane cracking both relax the monoclinic in-plane stress.The observations are consistent with a model of transition in which in-plane cracking becomes interlinked prior to transition. These cracks, combined with the development of cracks with a through-thickness component (driven primarily by plasticity in the metal) and/or a porous network of fine cracks (associated with phase transformation), form a percolation path through the oxide layer. The oxidising species can then percolate from the oxide surface to the metal/oxide interface, at which stage transition then ensues
Karim Berdy (Süd-Tadzikistan). Archaeologische Forschungen und Magnetometermessungen 2008–2009
Archaeology of the Near Eas
Through salt-deserts and high mountains: migration studies based on isotope analyses (87Sr/86Sr, δ18O) in southern Central Asia and Iran during Bronze Age
International audienc
Through salt-deserts and high mountains: migration studies based on isotope analyses (87Sr/86Sr, δ18O) in southern Central Asia and Iran during Bronze Age
International audienc
Effektivität von Screening nach Parodontalerkrankungen außerhalb des zahnärztlichen Settings - Ergebnisse eines mehrstufigen Review-Verfahrens mit unterschiedlichen Methoden
The influence of hydrofluoric acid and nitric acid on the growth kinetics of iron(III) fluoride trihydrate
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