Phase Field Crystals as a Coarse-Graining in Time of Molecular Dynamics

Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC can be interpreted as the result of applying coarse-graining in time to the microscopic density field of molecular dynamics simulations. We take the form of the free energy for the phase field from the classical density functional theory of inhomogeneous liquids and then choose coefficients to match the structure factor of the time coarse-grained microscopic density field. As an example, we show how to construct a PFC free energy for Weber and Stillinger's two-dimensional square crystal potential which models a system of proteins suspended in a membrane.Comment: 5 pages, 4 figures, typos corrected, more explanation in parts, equilib vs non-equilib clarifie

Imaging X-ray spectrometer

An X-ray spectrometer for providing imaging and energy resolution of an X-ray source is described. This spectrometer is comprised of a thick silicon wafer having an embedded matrix or grid of aluminum completely through the wafer fabricated, for example, by thermal migration. The aluminum matrix defines the walls of a rectangular array of silicon X-ray detector cells or pixels. A thermally diffused aluminum electrode is also formed centrally through each of the silicon cells with biasing means being connected to the aluminum cell walls and causes lateral charge carrier depletion between the cell walls so that incident X-ray energy causes a photoelectric reaction within the silicon producing collectible charge carriers in the form of electrons which are collected and used for imaging

Site specific spin dynamics in BaFe2As2: tuning the ground state by orbital differentiation

The role of orbital differentiation on the emergence of superconductivity in the Fe-based superconductors remains an open question to the scientific community. In this investigation, we employ a suitable microscopic spin probe technique, namely Electron Spin Resonance (ESR), to investigate this issue on selected chemically substituted BaFe$_{2}$As$_{2}$ single crystals. As the spin-density wave (SDW) phase is suppressed, we observe a clear increase of the Fe 3$d$ bands anisotropy along with their localization at the FeAs plane. Such an increase of the planar orbital content interestingly occurs independently on the chemical substitution responsible for suppressing the SDW phase. As a consequence, the magnetic fluctuations combined with the resultant particular symmetry of the Fe 3$d$ bands are propitious ingredients to the emergence of superconductivity in this class of materials.Comment: 6 pages, 5 figure

Dynamic Behavior of Soils From Field and Laboratory Tests

Both geophysical and laboratory tests were used to determine the dynamic shear moduli of medium stiff to hard clays and silts at six sites. The geophysical measurements included conventional downhole tests conducted at low strain levels and modified cross-hole impulse tests conducted over a wide range of strains. Laboratory resonant column and cyclic triaxial tests were performed on soil samples retrieved from borings made at the sites. The results from both the field and laboratory tests of the medium stiff to stiff sols showed fairly good agreement. The laboratory test results of the hard clays and silts, however, were typically half the values of the field tests at corresponding strain levels. This would suggest the need for adjusting the laboratory results performed on hard cohesive soils. Also, the field test results suggest that as soil stiffness increases, the modulus attenuation rate with strain decreases

Characterization of the residual stresses in spray-formed steels using neutron diffraction

Neutron diffraction was used to characterize the residual stresses in an as-sprayed tube-shaped steel preform. The measured residual stress distributions were compared with those simulated using finite element method by taking into account the effects of the thermal history, porosity and different phases of the sprayed preform. The porosity was measured using X-ray microcomputed tomography. The study revealed for the first time the correlation between the distribution of porosity and residual stress developed in the as-sprayed preform