The origin of Sr segregation at La1-xSrxMnO3 surfaces

A uniform distribution of La and Sr in lanthanum-strontium manganites would lead to charged crystal planes, a charged surface, and arbitrarily large surface energy for a bulk crystal. This divergent energy can be eliminated by depleting the La concentration near the surface. Assuming an exponential form for segregation suggested by experiment, the total electrostatic energy is calculated, depending only upon the decay length and on an effective charge Z* associated with the La ion. It is found to be lower in energy than neutralization of the surface by changing Mn charge states, previously expected, and lower than simply readjusting the La concentration in the surface plane. The actual decay length obtained by minimizing this electrostatic energy is shorter than that observed. The extension of this mechanism to segregation near the surface in other systems is discussed

Energy dissipation and scattering angle distribution analysis of the classical trajectory calculations of methane scattering from a Ni(111) surface

We present classical trajectory calculations of the rotational vibrational scattering of a non-rigid methane molecule from a Ni(111) surface. Energy dissipation and scattering angles have been studied as a function of the translational kinetic energy, the incidence angle, the (rotational) nozzle temperature, and the surface temperature. Scattering angles are somewhat towards the surface for the incidence angles of 30, 45, and 60 degree at a translational energy of 96 kJ/mol. Energy loss is primarily from the normal component of the translational energy. It is transfered for somewhat more than half to the surface and the rest is transfered mostly to rotational motion. The spread in the change of translational energy has a basis in the spread of the transfer to rotational energy, and can be enhanced by raising of the surface temperature through the transfer process to the surface motion.Comment: 8 pages REVTeX, 5 figures (eps

Polar plots of diamond surface energy

Diamond surface energy sigma_hkl determines crystal habit. We discuss three aspects of a paper by Terentiev (1991). Firstly, we compare Terentiev's algorithm for exact sigma_hkl with the analytic solution for h <= k <= l and h + k < l. Secondly, we show that the general formula given by Terentiev should be interpreted probabilistically in order to be self consistent. Finally, we replicate in principle the simulation results for sigma_hkl in a nickel melt using nothing more than Matlab routines

Energetics of hydrogen impurities in aluminum and their effect on mechanical properties

The effects of hydrogen impurities in the bulk and on the surface of aluminum are theoretically investigated. Within the framework of density functional theory, we have obtained the dependence on H concentration of the stacking fault energy, the cleavage energy, the Al/H surface energy and the Al/H/Al interface formation energy. The results indicate a strong dependence of the slip energy barrier in the $[\bar 211]$ direction the cleavage energy in the [111] direction and the Al/H/Al interface formation energy, on H concentration and on tension. The dependence of the Al/H surface energy on H coverage is less pronounced, while the optimal H coverage is $\leq 0.25$ monolayer. The calculated activation energy for diffusion between high symmetry sites in the bulk and on the surface is practically the same, 0.167 eV. From these results, we draw conclusions about the possible effect of H impurities on mechanical properties, and in particular on their role in embrittlement of Al.Comment: 9 pages, 5 figure

Easy orientation of diblock copolymers on self-assembled monolayers using UV irradiation

A simple method based on UV/ozone treatment is proposed to control the surface energy of dense grafted silane layers for orientating block copolymer mesophases. Our method allows one to tune the surface energy down to a fraction of a mN/m. We show that related to the surface, perpendicular orientation of a lamellar phase of a PS-PMMA diblock copolymer (neutral surface) is obtained for a critical surface energy of 23.9-25.7 mN/m. Perpendicular cylinders are obtained for 24.6 mN/m and parallel cylinders for 26.8 mN/m.Comment: 3 figures, 1 tabl

Photoelectron diffraction investigation of the structure of the clean TiO2(110)(1×1) surface

The surface relaxations of the rutile TiO2(110)(1×1) clean surface have been determined by O 1 s and Ti 2p3∕2 scanned-energy mode photoelectron diffraction. The results are in excellent agreement with recent low-energy electron diffraction (LEED) and medium energy ion scattering (MEIS) results, but in conflict with the results of some earlier investigations including one by surface x-ray diffraction. In particular, the bridging O atoms at the surface are found to relax outward, rather than inward, relative to the underlying bulk. Combined with the recent LEED and MEIS results, a consistent picture of the structure of this surface is provided. While the results of the most recent theoretical total-energy calculations are qualitatively consistent with this experimental consensus, significant quantitative differences remain

Device for measuring the contour of a surface

Light from a source is imaged by a lens onto a surface so that the energy from the source is concentrated into a spot. As the spot across the surface is scanned, the surface moves relative to the point of perfect focus. When the surface moves away from perfect focus the spot increases in size, while the total energy in the spot remains virtually constant. The lens then reimages the light reflected by the surface onto two detectors through two different sized apertures. The light energy going to the two detectors is separated by a beam splitter. This second path of the light energy through the lens further defocuses the spot, but as a result of the different sizes of the apertures in each light detector path, the amount of defocus for each is different. The ratio of the outputs of the two detectors which are indicative of the contour of the surface is obtained by a divider