920 research outputs found
Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct ab initio methods over a wide range of pressures and temperatures relevant to the Earth’s core. The ab initio calculations are based on density-functional theory in the generalized-gradient approximation, and are performed using the projector augmented wave approach. Thermal excitation of electrons is fully included. The Helmholtz free energy consists of three parts, associated with the rigid perfect lattice, harmonic lattice vibrations, and anharmonic contributions, and the technical problems of calculating these parts to high precision are investigated. The harmonic part is obtained by computing the phonon frequencies over the entire Brillouin zone, and by summation of the free-energy contributions associated with the phonon modes. The anharmonic part is computed by the technique of thermodynamic integration using carefully designed reference systems. Detailed results are presented for the pressure, specific heat, bulk modulus, expansion coefficient and Grüneisen parameter, and comparisons are made with values obtained from diamond-anvil-cell and shock experiments
The earth’s core: an approach from first principles
The Earth’s core is largely composed of iron (Fe), alloyed with less dense elements such as
sulphur, silicon and/or oxygen. The phase relations and physical properties of both solid and
liquid Fe-alloys are therefore of great geophysical importance. As a result, over the past fifty
years the properties of Fe and its alloys have been extensively studied experimentally.
However, achieving the extreme pressures (up to 360 GPa) and temperatures (~6000K) found
in the core provide a major experimental challenge, and it is not surprising that there are still
considerable discrepancies in the results obtained by using different experimental techniques.
In the past fifteen years quantum mechanical techniques have been applied to predict the
properties of Fe. Here we review the progress that has been made in the use of first principles
methods to study Fe and its alloys, and as a result of these studies we conclude: (i) that pure
Fe adopts an hexagonal close packed structure under core conditions and melts at ~6200 K at
360 GPa, (ii) that thermodynamic equilibrium and observed seismic data are satisfied by a
liquid Fe alloy outer core with a composition of ~10 mole% S (or Si) and 8 mole% O
crystallising at ~ 5500 K to give an Fe alloy inner core with ~8 mole% S (or Si) and 0.2 mole
% O, and (iii) that with such concentrations of S (or Si), an Fe alloy might adopt a body
centred cubic structure in all or part of the inner core. In the future the roles of Ni, C, H and
K in the core need to be studied, and techniques to predict the transport and rheological
properties of Fe alloys need to be developed
Thermal expansion and atomic displacement parameters of cubic KMgF3 perovskite determined by high-resolution neutron powder diffraction
The structure of KMgF3 has been determined by high-resolution neutron powder diffraction at 4.2 K, room temperature and at 10 K intervals from 373 K to 1223 K. The material remains cubic at all temperatures. The average volumetric coefficient of thermal expansion in the range 373-1223 K was found to be 7.11 (3) × 10-5 K-1. For temperatures between 4.2 and 1223 K, a second-order Grüneisen approximation to the zero-pressure equation of state, with the internal energy calculated via a Debye model, was found to fit well, with the following parameters: θD = 536 (9) K, Vo = 62.876 (6) Å3, Ko' = 6.5 (1) and (VoKo/Y') = 3.40 (2) × 10-18 J, where θD is the Debye temperature, Vo is the volume at T = 0, Ko' is the first derivative with respect to pressure of the incompressibility (Ko) and Y' is a Grüneisen parameter. The atomic displacement parameters were found to increase smoothly with T and could be fitted using Debye models with θD in the range 305-581 K. At 1223 K, the displacement of the F ions was found to be much less anisotropic than that in NaMgF3 at this temperature
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600K determined by time-of-flight neutron powder diffraction
The cementite phase of Fe3C has been studied by high-resolution neutron powder diffraction at 4.2 K and at 20 K intervals between 20 and 600 K. The crystal structure remains orthorhombic (Pnma) throughout, with the fractional coordinates of all atoms varying only slightly (the magnetic structure of the ferromagnetic phase could not be determined). The ferromagnetic phase transition, with Tc 480 K, greatly affects the thermal expansion coefficient of the material. The average volumetric coefficient of thermal expansion above Tc was found to be 4.1 (1) × 10-5 K-1; below Tc it is considerably lower (< 1.8 × 10-5 K-1) and varies greatly with temperature. The behaviour of the volume over the full temperature range of the experiment may be modelled by a third-order Grüneisen approximation to the zero-pressure equation of state, combined with a magnetostrictive correction based on mean-field theory
Electron-electron interactions and two-dimensional - two-dimensional tunneling
We derive and evaluate expressions for the dc tunneling conductance between
interacting two-dimensional electron systems at non-zero temperature. The
possibility of using the dependence of the tunneling conductance on voltage and
temperature to determine the temperature-dependent electron-electron scattering
rate at the Fermi energy is discussed. The finite electronic lifetime produced
by electron-electron interactions is calculated as a function of temperature
for quasiparticles near the Fermi circle. Vertex corrections to the random
phase approximation substantially increase the electronic scattering rate. Our
results are in an excellent quantitative agreement with experiment.Comment: Revtex style, 21 pages and 8 postscript figures in a separate file;
Phys. Rev. B (in press
Optimal low-thrust trajectories to asteroids through an algorithm based on differential dynamic programming
In this paper an optimisation algorithm based on Differential Dynamic Programming is applied to the design of rendezvous and fly-by trajectories to near Earth objects. Differential dynamic programming is a successive approximation technique that computes a feedback control law in correspondence of a fixed number of decision times. In this way the high dimensional problem characteristic of low-thrust optimisation is reduced into a series of small dimensional problems. The proposed method exploits the stage-wise approach to incorporate an adaptive refinement of the discretisation mesh within the optimisation process. A particular interpolation technique was used to preserve the feedback nature of the control law, thus improving robustness against some approximation errors introduced during the adaptation process. The algorithm implements global variations of the control law, which ensure a further increase in robustness. The results presented show how the proposed approach is capable of fully exploiting the multi-body dynamics of the problem; in fact, in one of the study cases, a fly-by of the Earth is scheduled, which was not included in the first guess solution
Current-induced cooling phenomenon in a two-dimensional electron gas under a magnetic field
We investigate the spatial distribution of temperature induced by a dc
current in a two-dimensional electron gas (2DEG) subjected to a perpendicular
magnetic field. We numerically calculate the distributions of the electrostatic
potential phi and the temperature T in a 2DEG enclosed in a square area
surrounded by insulated-adiabatic (top and bottom) and isopotential-isothermal
(left and right) boundaries (with phi_{left} < phi_{right} and T_{left}
=T_{right}), using a pair of nonlinear Poisson equations (for phi and T) that
fully take into account thermoelectric and thermomagnetic phenomena, including
the Hall, Nernst, Ettingshausen, and Righi-Leduc effects. We find that, in the
vicinity of the left-bottom corner, the temperature becomes lower than the
fixed boundary temperature, contrary to the naive expectation that the
temperature is raised by the prevalent Joule heating effect. The cooling is
attributed to the Ettingshausen effect at the bottom adiabatic boundary, which
pumps up the heat away from the bottom boundary. In order to keep the adiabatic
condition, downward temperature gradient, hence the cooled area, is developed
near the boundary, with the resulting thermal diffusion compensating the upward
heat current due to the Ettingshausen effect.Comment: 25 pages, 7 figure
Non Linear Current Response of a Many-Level Tunneling System: Higher Harmonics Generation
The fully nonlinear response of a many-level tunneling system to a strong
alternating field of high frequency is studied in terms of the
Schwinger-Keldysh nonequilibrium Green functions. The nonlinear time dependent
tunneling current is calculated exactly and its resonance structure is
elucidated. In particular, it is shown that under certain reasonable conditions
on the physical parameters, the Fourier component is sharply peaked at
, where is the spacing between
two levels. This frequency multiplication results from the highly nonlinear
process of photon absorption (or emission) by the tunneling system. It is
also conjectured that this effect (which so far is studied mainly in the
context of nonlinear optics) might be experimentally feasible.Comment: 28 pages, LaTex, 7 figures are available upon request from
[email protected], submitted to Phys.Rev.
Moving on from Weiser's Vision of Calm Computing: engaging UbiComp experiences
A motivation behind much UbiComp research has been to make our lives convenient, comfortable and informed, following in the footsteps of Weiser's calm computing vision. Three themes that have dominated are context awareness, ambient intelligence and monitoring/tracking. While these avenues of research have been fruitful their accomplishments do not match up to anything like Weiser's world. This paper discusses why this is so and argues that is time for a change of direction in the field. An alternative agenda is outlined that focuses on engaging rather than calming people. Humans are very resourceful at exploiting their environments and extending their capabilities using existing strategies and tools. I describe how pervasive technologies can be added to the mix, outlining three areas of practice where there is much potential for professionals and laypeople alike to combine, adapt and use them in creative and constructive ways
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Producing Policy-relevant Science by Enhancing Robustness and Model Integration for the Assessment of Global Environmental Change
We use the flexible model coupling technology known as the bespoke framework generator to link established existing modules representing dynamics in the global economy (GEMINI_E3), the energy system (TIAM-WORLD), the global and regional climate system (MAGICC6, PLASIM-ENTS and ClimGEN), the agricultural system, the hydrological system and ecosystems (LPJmL), together in a single integrated assessment modelling (IAM) framework, building on the pre-existing framework of the Community Integrated Assessment System. Next, we demonstrate the application of the framework to produce policy-relevant scientific information. We use it to show that when using carbon price mechanisms to induce a transition from a high-carbon to a low-carbon economy, prices can be minimised if policy action is taken early, if burden sharing regimes are used, and if agriculture is intensified. Some of the coupled models have been made available for use at a secure and user-friendly web portal. © 2018 The Author
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