Ab initio melting curve of molybdenum by the phase coexistence method

We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector augmented wave (PAW) implementation. We present tests showing that these techniques accurately reproduce experimental data on low-temperature b.c.c. Mo, and that PAW agrees closely with results from the full-potential linearized augmented plane-wave implementation. The work attempts to overcome the uncertainties inherent in earlier DFT calculations of the melting curve of Mo, by using the ``reference coexistence'' technique to determine the melting curve. In this technique, an empirical reference model (here, the embedded-atom model) is accurately fitted to DFT molecular dynamics data on the liquid and the high-temperature solid, the melting curve of the reference model is determined by simulations of coexisting solid and liquid, and the ab initio melting curve is obtained by applying free-energy corrections. Our calculated melting curve agrees well with experiment at ambient pressure and is consistent with shock data at high pressure, but does not agree with the high pressure melting curve deduced from static compression experiments. Calculated results for the radial distribution function show that the short-range atomic order of the liquid is very similar to that of the high-T solid, with a slight decrease of coordination number on passing from solid to liquid. The electronic densities of states in the two phases show only small differences. The results do not support a recent theory according to which very low dTm/dP values are expected for b.c.c. transition metals because of electron redistribution between s-p and d states.Comment: 27 pages, 10 figures. to be published in Journal of Chemical Physic

Deformation mechanisms leading to auxetic behaviour in the α-cristobalite and α-quartz structures of both silica and germania

Analytical expressions have been developed in which the elastic behaviour of the α-quartz and α-cristobalite molecular tetrahedral frameworks of both silica and germania are modelled by rotation, or dilation or concurrent rotation and dilation of the tetrahedra. Rotation and dilation of the tetrahedra both produce negative Poisson’s ratios (auxetic behaviour), whereas both positive and negative values are possible when these mechanisms act concurrently. Concurrent rotation and dilation of the tetrahedra reproduces with remarkable accuracy both the positive and negative nu31 Poisson’s ratios observed in silica α-quartz and α-cristobalite, respectively, when loaded in the x3 direction. A parametric fit of the concurrent model to the germania α-quartz experimental nu31 Poisson’s ratio is used to predict nu31 for germania α-cristobalite, for which no experimental value exists. This is predicted to be +0.007. Strain-dependent nu31 trends, due to concurrent rotation and dilation in the silica structures, are in broad agreement with those predicted from pair-potential calculations, although significant differences do occur in the absolute values. Concurrent dilation and rotation of the tetrahedra predicts that an alternative uniaxial stress (sigma3)-induced phase exists for both silica α-quartz and α-cristobalite and germania α-cristobalite, having geometries in reasonable agreement with beta-quartz and idealised beta-cristobalite, respectively

A Comparative Analysis of Phytovolume Estimation Methods Based on UAV-Photogrammetry and Multispectral Imagery in a Mediterranean Forest

Management and control operations are crucial for preventing forest fires, especially in Mediterranean forest areas with dry climatic periods. One of them is prescribed fires, in which the biomass fuel present in the controlled plot area must be accurately estimated. The most used methods for estimating biomass are time-consuming and demand too much manpower. Unmanned aerial vehicles (UAVs) carrying multispectral sensors can be used to carry out accurate indirect measurements of terrain and vegetation morphology and their radiometric characteristics. Based on the UAV-photogrammetric project products, four estimators of phytovolume were compared in a Mediterranean forest area, all obtained using the difference between a digital surface model (DSM) and a digital terrain model (DTM). The DSM was derived from a UAV-photogrammetric project based on the structure from a motion algorithm. Four different methods for obtaining a DTM were used based on an unclassified dense point cloud produced through a UAV-photogrammetric project (FFU), an unsupervised classified dense point cloud (FFC), a multispectral vegetation index (FMI), and a cloth simulation filter (FCS). Qualitative and quantitative comparisons determined the ability of the phytovolume estimators for vegetation detection and occupied volume. The results show that there are no significant differences in surface vegetation detection between all the pairwise possible comparisons of the four estimators at a 95% confidence level, but FMI presented the best kappa value (0.678) in an error matrix analysis with reference data obtained from photointerpretation and supervised classification. Concerning the accuracy of phytovolume estimation, only FFU and FFC presented differences higher than two standard deviations in a pairwise comparison, and FMI presented the best RMSE (12.3 m) when the estimators were compared to 768 observed data points grouped in four 500 m2 sample plots. The FMI was the best phytovolume estimator of the four compared for low vegetation height in a Mediterranean forest. The use of FMI based on UAV data provides accurate phytovolume estimations that can be applied on several environment management activities, including wildfire prevention. Multitemporal phytovolume estimations based on FMI could help to model the forest resources evolution in a very realistic way

Airborne LiDAR for DEM generation: some critical issues

Airborne LiDAR is one of the most effective and reliable means of terrain data collection. Using LiDAR data for DEM generation is becoming a standard practice in spatial related areas. However, the effective processing of the raw LiDAR data and the generation of an efficient and high-quality DEM remain big challenges. This paper reviews the recent advances of airborne LiDAR systems and the use of LiDAR data for DEM generation, with special focus on LiDAR data filters, interpolation methods, DEM resolution, and LiDAR data reduction. Separating LiDAR points into ground and non-ground is the most critical and difficult step for DEM generation from LiDAR data. Commonly used and most recently developed LiDAR filtering methods are presented. Interpolation methods and choices of suitable interpolator and DEM resolution for LiDAR DEM generation are discussed in detail. In order to reduce the data redundancy and increase the efficiency in terms of storage and manipulation, LiDAR data reduction is required in the process of DEM generation. Feature specific elements such as breaklines contribute significantly to DEM quality. Therefore, data reduction should be conducted in such a way that critical elements are kept while less important elements are removed. Given the highdensity characteristic of LiDAR data, breaklines can be directly extracted from LiDAR data. Extraction of breaklines and integration of the breaklines into DEM generation are presented

Recombination Induced Softening and Reheating of the Cosmic Plasma

The atomic recombination process leads to a softening of the matter equation of state as reflected by a reduced generalized adiabatic index, with accompanying heat release. We study the effects of this recombination softening and reheating of the cosmic plasma on the ionization history, visibility function, Cold Dark Matter (CDM) transfer function, and the Cosmic Microwave Background (CMB) spectra. The resulting modifications of the CMB spectrm is 1/10 of WMAP's current error and is comparable to PLANCK's error. Therefore, this effect should be considered when data with higher accuracy are analysed.Comment: 11 pages, 6 figures, Accepted for publication in Monthly Notices of the Royal Astronomical Society; as advised by referee, omit high-baryon mode

Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations

We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference coexistence'' technique to overcome uncertainties inherent in earlier DFT calculations of the melting curve of Mo. Our calculated melting curve agrees well with experiment at ambient pressure and is consistent with shock data at high pressure, but does not agree with the high pressure melting curve from static compression experiments. Our calculated P(V) and T(P) Hugoniot relations agree well with shock measurements. We use calculations of phonon dispersion relations as a function of pressure to eliminate some possible interpretations of the solid-solid phase transition observed in shock experiments on Mo.Comment: 8 pages, 6 figure

Modelling geomechanics of residual soils with DMT tests

Tese de doutoramento. Engenharia Civil. Faculdade de Engenharia. Universidade do Porto, Universidade de Aveiro, Instituto Politécnico da Guarda. 200

Can the Earth's dynamo run on heat alone?

The power required to drive the geodynamo places significant constraints on the heat passing across the core-mantle boundary and the Earth's thermal history. Calculations to date have been limited by inaccuracies in the properties of liquid iron mixtures at core pressures and temperatures. Here we re-examine the problem of core energetics in the light of new first-principles calculations for the properties of liquid iron. There is disagreement on the fate of gravitational energy released by contraction on cooling. We show that only a small fraction of this energy, that associated with heating resulting from changes in pressure, is available to drive convection and the dynamo. This leaves two very simple equations in the cooling rate and radioactive heating, one yielding the heat flux out of the core and the other the entropy gain of electrical and thermal dissipation, the two main dissipative processes. This paper is restricted to thermal convection in a pure iron core; compositional convection in a liquid iron mixture is considered in a companion paper. We show that heat sources alone are unlikely to be adequate to power the geodynamo because they require a rapid secular cooling rate, which implies a very young inner core, or a combination of cooling and substantial radioactive heating, which requires a very large heat flux across the core-mantle boundary. A simple calculation with no inner core shows even higher heat fluxes are required in the absence of latent heat before the inner core formed