Ab initio studies of phonon softening and high pressure phase transitions of alpha-quartz SiO2

Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a function of bulk, uniaxial and non-hydrostatic pressure. The computed equation of state, elastic constants and phonon frequencies are found to be in good agreement with available experimental data. A zone boundary (1/3, 1/3, 0) K-point phonon mode becomes soft for pressures above P=32 GPa. Around the same pressure, studies of the Born stability criteria reveal that the structure is mechanically unstable. The phonon and elastic softening are related to the high pressure phase transitions and amorphization of quartz and these studies suggest that the mean transition pressure is lowered under non-hydrostatic conditions. Application of uniaxial pressure, results in a post-quartz crystalline monoclinic C2 structural transition in the vicinity of the K-point instability. This structure, intermediate between quartz and stishovite has two-thirds of the silicon atoms in octahedral coordination while the remaining silicon atoms remain tetrahedrally coordinated. This novel monoclinic C2 polymorph of silica, which is found to be metastable under ambient conditions, is possibly one of the several competing dense forms of silica containing octahedrally coordinated silicon. The possible role of high pressure ferroelastic phases in causing pressure induced amorphization in silica are discussed.Comment: 17 pages, 8 figs., 8 Table

Lowest matric potential in quartz: Metadynamics evidence

The lowest matric potential is an important soil property characterizing the strength of retaining water molecules and a key parameter in defining a complete soil water retention curve. However, the exact value of the lowest matric potential is still unclear and cannot be measured due to the limitation of current experimental technology. In this study, a general theoretical framework based on metadynamics was proposed to determine the lowest matric potential in quartz minerals. The matric potential was derived from partial volume free energy and can be further calculated by the difference between the adsorption free energy and self‐hydration free energy. Metadynamics was employed to enhance molecular dynamics for determination of the adsorption free energy. In addition to the water‐mineral interaction, the adsorptive water layer structure was identified as an important mechanism that may lower the free energy of water molecules. The lowest matric potential for quartz mineral was found as low as −2.00 GPa

Choosing among residential options: Results of a vignette experiment

Older people who experience declining health are often faced with difficult decisions about possible residential relocation. The research aim was to determine how five distinct dimensions-functional status, features of current housing, social networks, features of retirement communities, and financial considerations-affect decisions to relocate to a retirement community. A vignette experiment with a factorial design was conducted involving both older people and adult children who were concerned with an aging parent. Use of the Internet for administration of the experiment made it possible to deliver information to research participants through video clips. Research participants were influenced by each of the dimensions; however, functional status of the vignette persons had the greatest impact, and financial considerations the least. Adult children were more likely to recommend moves than were older people. The research is suggestive of the potential for use of vignette experiments for a fuller understanding of relocation decisions

Kaplan-Narayanan-Neuberger lattice fermions pass a perturbative test

We test perturbatively a recent scheme for implementing chiral fermions on the lattice, proposed by Kaplan and modified by Narayanan and Neuberger, using as our testing ground the chiral Schwinger model. The scheme is found to reproduce the desired form of the effective action, whose real part is gauge invariant and whose imaginary part gives the correct anomaly in the continuum limit, once technical problems relating to the necessary infinite extent of the extra dimension are properly addressed. The indications from this study are that the Kaplan--Narayanan--Neuberger (KNN) scheme has a good chance at being a correct lattice regularization of chiral gauge theories.Comment: LaTeX 18 pages, 3 figure

Geotecnologias para suporte à agricultura de precisão em agroecossistemas de terras baixas.

Neste documento são apresentadas as atividades realizadas durante o primeiro ano do projeto e se discute a aplicação de geotecnologias relacionadas às atividades de pesquisa desenvolvidas nas UPs do projeto AP2, na Estação Experimental Terras Baixas (ETB) da Embrapa Clima Temperado, envolvendo o uso de imagens orbitais de baixo custo, manuseio de GPS para efetivar modelos digitais de elevação e processamento dos dados segundo malha regular, sendo disponibilizados resultados preliminares obtidos pela equipe do arroz irrigado.bitstream/item/78794/1/documento-336-.pd

Rate-equation approach to atomic-laser light statistics

We consider three- and four-level atomic lasers that are either incoherently (unidirectionally) or coherently (bidirectionally) pumped, the single-mode cavity being resonant with the laser transition. The intra-cavity Fano factor and the photo-current spectral density are evaluated on the basis of rate equations. According to that approach, fluctuations are caused by jumps in active and detecting atoms. The algebra is considerably simpler than the one required by Quantum-Optics treatments. Whenever a comparison can be made, the expressions obtained coincide. The conditions under which the output light exhibits sub-Poissonian statistics are considered in detail. Analytical results, based on linearization, are verified by comparison with Monte Carlo simulations. An essentially exhaustive investigation of sub-Poissonian light generation by three- and four-level atoms lasers has been performed. Only special forms were reported earlier.Comment: 9 pages, 7 figures, RevTeX

Squeezing based on nondegenerate frequency doubling internal to a realistic laser

We investigate theoretically the quantum fluctuations of the fundamental field in the output of a nondegenerate second harmonic generation process occuring inside a laser cavity. Due to the nondegenerate character of the nonlinear medium, a field orthogonal to the laser field is for some operating conditions indepedent of the fluctuations produced by the laser medium. We show that this fact may lead to perfect squeezing for a certain polarization mode of the fundamental field. The experimental feasibility of the system is also discussed.Comment: 6 pages, 5 figure

New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica

A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of alpha-quartz are well-reproduced, showing the transferability of the new potential.Comment: 6 pages, 5 figure

Photoelasticity of crystalline and amorphous silica from first principles

Based on density-functional perturbation theory we have computed from first principles the photoelastic tensor of few crystalline phases of silica at normal conditions and high pressure (quartz, $\alpha$-cristobalite, $\beta$-cristobalite) and of models of amorphous silica (containig up to 162 atoms), obtained by quenching from the melt in combined classical and Car-Parrinello molecular dynamics simulations. The computational framework has also been checked on the photoelastic tensor of crystalline silicon and MgO as prototypes of covalent and ionic systems. The agreement with available experimental data is good. A phenomenological model suitable to describe the photoelastic properties of different silica polymorphs is devised by fitting on the ab-initio data.Comment: ten figure