207 research outputs found
Elastic Deformation of Polycrystals
We propose a framework to model elastic properties of polycrystals by
coupling crystal orientational degrees of freedom with elastic strains. Our
model encodes crystal symmetries and takes into account explicitly the strain
compatibility induced long-range interaction between grains. The coupling of
crystal orientation and elastic interactions allows for the rotation of
individual grains by an external load. We apply the model to simulate uniaxial
tensile loading of a 2D polycrystal within linear elasticity and a system with
elastic anharmonicities that describe structural phase transformations. We
investigate the constitutive response of the polycrystal and compare it to that
of single crystals with crystallographic orientations that form the
polycrystal.Comment: 4 pages, 4 ps figure
Elemental Solubility Tendency for the Phases of Uranium by Classical Models Used to Predict Alloy Behavior
Traditional alloy theory models, specifically Darken-Gurry and Miedema’s analyses, that characterize solutes in solid solvents relative to physical properties of the elements have been used to assist in predicting alloy behavior. These models will be applied relative to the three solid phases of uranium: alpha (orthorhombic), beta (tetragonal), and gamma (bcc). These phases have different solubilities for specific alloy additions as a function of temperature. The Darken-Gurry and Miedema models, with modifications based on concepts of Waber, Gschneider, and Brewer will be used to predict the behavior of four types of solutes: 1) Transition metals that are used for various purposes associated with the containment as alloy additions in the uranium fuel 2) Transuranic elements in the uranium 3) Rare earth fission products (lanthanides) 4) Transition metals and other fission products Using these solute map criteria, elemental behavior will be predicted as highly soluble, marginally soluble, or immiscible (compound formers) and will be used to compare solute effects during uranium phase transformations. The overlapping of these solute maps are convenient first approximation tools for predicting alloy behavior
Experimental investigation of the electronic structure of Gd5Si2Ge2 by photoemission and x-ray absorption spectroscopy
The electronic structure of the magnetic refrigerant Gd5Ge2Si2 has been experimentally investigated by photoemission and x-ray absorption spectroscopy. The resonant photoemission and x-ray absorption measurements performed across the Gd N4,5 and Gd M4,5 edges identify the position of Gd 4f multiplet lines, and assess the 4f occupancy (4f7) and the character of the states close to the Fermi edge. The presence of Gd 5d states in the valence band suggests that an indirect 5d exchange mechanism underlies the magnetic interactions between Gd 4f moments in Gd5Ge2Si2. From 175 to 300 K the first 4 eV of the valence band and the Gd partial density of states do not display clear variations. A significant change is instead detected in the photoemission spectra at higher binding energy, around 5.5 eV, likely associated to the variation of the bonding and antibonding Ge(Si) s bands across the phase transition
Thermodynamic Properties of the One-Dimensional Extended Quantum Compass Model in the Presence of a Transverse Field
The presence of a quantum critical point can significantly affect the
thermodynamic properties of a material at finite temperatures. This is
reflected, e.g., in the entropy landscape S(T; c) in the vicinity of a quantum
critical point, yielding particularly strong variations for varying the tuning
parameter c such as magnetic field. In this work we have studied the
thermodynamic properties of the quantum compass model in the presence of a
transverse field. The specific heat, entropy and cooling rate under an
adiabatic demagnetization process have been calculated. During an adiabatic
(de)magnetization process temperature drops in the vicinity of a field-induced
zero-temperature quantum phase transitions. However close to field-induced
quantum phase transitions we observe a large magnetocaloric effect
First-principles calculation of the thermal properties of silver
The thermal properties of silver are calculated within the quasi-harmonic
approximation, by using phonon dispersions from density-functional perturbation
theory, and the pseudopotential plane-wave method. The resulting free energy
provides predictions for the temperature dependence of various quantities such
as the equilibrium lattice parameter, the bulk modulus, and the heat capacity.
Our results for the thermal properties are in good agreement with available
experimental data in a wide range of temperatures. As a by-product, we
calculate phonon frequency and Grueneisen parameter dispersion curves which are
also in good agreement with experiment.Comment: 9 pages, 8 figures, submitted to Phys. Rev. B April 30, 1998). Other
related publications can be found at
http://www.rz-berlin.mpg.de/th/paper.htm
Valency of rare earths in RIn3 and RSn3: Ab initio analysis of electric-field gradients
In RIn3 and RSn3 the rare earth (R) is trivalent, except for Eu and Yb, which
are divalent. This was experimentally determined in 1977 by perturbed angular
correlation measurements of the electric-field gradient on a 111Cd impurity. At
that time, the data were interpreted using a point charge model, which is now
known to be unphysical and unreliable. This makes the valency determination
potentially questionable. We revisit these data, and analyze them using ab
initio calculations of the electric-field gradient. From these calculations,
the physical mechanism that is responsible for the influence of the valency on
the electric-field gradient is derived. A generally applicable scheme to
interpret electric-field gradients is used, which in a transparent way
correlates the size of the field gradient with chemical properties of the
system.Comment: 10 page
Dynamical Mean-Field Theory and Its Applications to Real Materials
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the
investigation of correlated electron systems. Its combination with the local
density approximation (LDA) has recently led to a material-specific
computational scheme for the ab initio investigation of correlated electron
materials. The set-up of this approach and its application to materials such as
(Sr,Ca)VO_3, V_2O_3, and Cerium is discussed. The calculated spectra are
compared with the spectroscopically measured electronic excitation spectra. The
surprising similarity between the spectra of the single-impurity Anderson model
and of correlated bulk materials is also addressed.Comment: 20 pages, 9 figures, invited paper for the JPSJ Special Issue "Kondo
Effect - 40 Years after the Discovery"; final version, references adde
Evidence for spin mixing in holmium thin film and crystal samples
144518Quantum Matter and Optic
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