A many-body interatomic potential for ionic systems: application to MgO

An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate relative to previous methods of modeling the same physical effects. Using a well-defined parametrization procedure we have obtained parameter sets for this energy function that reproduce closely the density functional theory potential energy surface of bulk MgO. We show how excellent agreement can be obtained with experimental measurements of phonon frequencies and temperature and pressure dependences of the density by using this effective potential in conjunction with ab initio parametrization.Comment: To appear in Journal of Chemical Physics (Oct 15th 2003

Navigating collaborative governance:Network ignorance and the performative planning of South Australia's emergency management

This paper examines the roles for emergency and disaster risk management plans as policy artefacts that guide centralised governance networks. Past scholarship has been sceptical of the instrumental worth of these artefacts for informing and elaborating governance arrangements. Some suspect that such plans are purely symbolic devices, mere ‘fantasy documents’. This paper examines the role of South Australia's state emergency management plan during the Black Summer bushfires of 2019–2020. The study provides confirmation of the symbolic utility of these plans for central government, while also providing evidence for some suggested difficulties with centralised emergency management networks, about which there is still limited empirical demonstration. Drawing on focus group and interview testimony from senior actors at strategic, tactical and operational levels of South Australia's emergency network, however, we also demonstrate instrumental-heuristic worth of these plans for network actors seeking to make sense of a continually changing bureaucratic landscape, and when reflecting on the value of the network in the aftermath of extreme events

Free-energy coarse-grained potential for C60

We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C60. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures

How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface ? Theory and Examples

We derive an analytic expression for the average difference between the forces on the ions in a Car-Parrinello simulation and the forces obtained at the same ionic positions when the electrons are at their ground state. We show that for common values of the fictitious electron mass, a systematic bias may affect the Car-Parrinello forces in systems where the electron-ion coupling is large. We show that in the limit where the electronic orbitals are rigidly dragged by the ions the difference between the two dynamics amounts to a rescaling of the ionic masses, thereby leaving the thermodynamics intact. We study the examples of crystalline magnesium oxide and crystalline and molten silicon. We find that for crystalline silicon the errors are very small. For crystalline MgO the errors are very large but the dynamics can be quite well corrected within the rigid-ion model. We conclude that it is important to control the effect of the electron mass parameter on the quantities extracted from Car-Parrinello simulations.Comment: Submitted to the Journal of Chemical Physic

A polarizable interatomic force field for TiO2_2 parameterized using density functional theory

We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is tested by evaluating the structural properties, equation of state, phonon properties, thermal expansion, and some thermodynamic quantities such as entropy, free energy, and specific heat under constant volume. The good agreement of our results with {\em ab initio} calculations and with experimental data, indicates that our force-field describes the atomic interactions of TiO$_2$ in the rutile structure very well. The force field can also describe the structures of the brookite and anatase crystals with good accuracy.Comment: Accepted for publication in Phys. Rev. B; Changes from v1 include multiple minor revisions and a re-write of the description of the force field in Section II

On the Growth of Al_2 O_3 Scales

Understanding the growth of Al2O3 scales requires knowledge of the details of the chemical reactions at the scale–gas and scale–metal interfaces, which in turn requires specifying how the creation/annihilation of O and Al vacancies occurs at these interfaces. The availability of the necessary electrons and holes to allow for such creation/annihilation is a crucial aspect of the scaling reaction. The electronic band structure of polycrystalline Al2O3 thus plays a decisive role in scale formation and is considered in detail, including the implications of a density functional theory (DFT) calculation of the band structure of a Σ7 View the MathML source bicrystal boundary, for which the atomic structure of the boundary was known from an independent DFT energy-minimization calculation and comparisons with an atomic-resolution transmission electron micrograph of the same boundary. DFT calculations of the formation energy of O and Al vacancies in bulk Al2O3 in various charge states as a function of the Fermi energy suggested that electronic conduction in Al2O3 scales most likely involves excitation of both electrons and holes, which are localized on singly charged O vacancies, View the MathML source and doubly charged Al vacancies, View the MathML source, respectively. We also consider the variation of the Fermi level across the scale and bending (“tilting”) of the conduction band minimum and valence band maximum due to the electric field developed during the scaling reaction. The band structure calculations suggest a new mechanism for the “reactive element” effect—a consequence of segregation of Y, Hf, etc., to grain boundaries in Al2O3 scales, which results in improved oxidation resistance—namely, that the effect is due to the modification of the near-band edge grain-boundary defect states rather than any blocking of diffusion pathways, as previously postulated. Secondly, Al2O3 scale formation is dominated by grain boundary as opposed to lattice diffusion, and there is unambiguous evidence for both O and Al countercurrent transport in Al2O3 scale-forming alloys. We postulate that such transport is mediated by migration of grain boundary disconnections containing charged jogs, rather than by jumping of isolated point defects in random high-angle grain boundaries

Perfectionism and self-conscious emotions in British and Japanese students: Predicting pride and embarrassment after success and failure

Regarding self-conscious emotions, studies have shown that different forms of perfectionism show different relationships with pride, shame, and embarrassment depending on success and failure. What is unknown is whether these relationships also show cultural variations. Therefore, we conducted a study investigating how self-oriented and socially prescribed perfectionism predicted pride and embarrassment after success and failure comparing 363 British and 352 Japanese students. Students were asked to respond to a set of scenarios where they imagined achieving either perfect (success) or flawed results (failure). In both British and Japanese students, self-oriented perfectionism positively predicted pride after success and embarrassment after failure whereas socially prescribed perfectionism predicted embarrassment after success and failure. Moreover, in Japanese students, socially prescribed perfectionism positively predicted pride after success and self-oriented perfectionism negatively predicted pride after failure. The findings have implications for our understanding of perfectionism indicating that the perfectionism–pride relationship not only varies between perfectionism dimensions, but may also show cultural variations

Avaliação da Vergonha em Adolescentes: ‘The Other as Shamer Scale’

Shame, as a self-conscious, multidimensional and socially focused emotion, plays a central role in the mental health of individuals. In adolescents, shame is also a frequent experience and its assessment is important for research and clinical practice. This study aims to validate a brief measure of external shame (Other as Shamer Scale – brief version for adolescents: (OASB-A). The participants were 834 adolescents with a mean age of 15 years. The final model of the OASB-A (8 items), obtained through CFA, presents a good fit to the data. The OASB-A shows a good internal consistency and an adequate temporal reliability. The OASB-A also reveals significant correlations with traumatic shame experiences (IES-R) and psychopathological symptoms (DASS-21). The OASB-A is an economic and reliable measure to assess external shame in adolescents

Calculations of the A_1 phonon frequency in photoexcited Tellurium

Calculations of the A_1 phonon frequency in photoexcited tellurium are presented. The phonon frequency as a function of photoexcited carrier density and phonon amplitude is determined. Recent pump probe experiments are interpreted in the light of these calculatons. It is proposed that, in conjunction with measurements of the phonon period in ultra-fast pump-probe reflectivity experiments, the calculated frequency shifts can be used to infer the evolution of the density of photoexcited carriers on a sub-picosecond time-scale.Comment: 15 pages Latex, 3 postscript figure