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A special design of an oxide-based transversal thermoelectric device utilizing thermoelectric oxides in combination with a ceramic multilayer technology is proposed. Metal strips within the ceramic matrix replace the tilted stack of alternating layers used in artificial anisotropic transversal thermoelectric devices. Numerical threedimensional simulations of both device types reveal better thermoelectric performance data for the device with metal stripes. A monolithic transversal strip-device based on the material combination La1.97Sr0.03CuO4/Ag6Pd1 was prepared and electrically characterized. A maximum power output of 4.0 mW was determined at ΔT = 225 K for the monolithic device. The observed results are in remarkable agreement with three-dimensional numerical simulations utilizing the transport parameters of the two materials and the geometry data of the device. [ABSTRACT FROM AUTHOR]

We demonstrate the feasibility of ultrahigh-density probe recording in chalcogenide-based phase change media. The multilayer medium has been optimized with respect to electrical, thermal, and tribological requirements. Design of the multilayer takes into account the nonlinear dependence of the electrical properties of the phase change layer with respect to both electrical field and temperature. Memory dots as small as 15 nm have been written and read repeatably. Data storage density of greater than Tbit/in.2 density has been successfully achieved. [ABSTRACT FROM AUTHOR]

This letter presents experimental evidence of an anisotropic compositional modulation upon annealing in (Ni/Au)[sub n] multilayers and Au–Ni alloy ultrathin films embedded in Au layers. These materials were grown by molecular beam epitaxy, on a (001)Au buffer layer. The influence of temperature, local composition, and strain has been investigated by high-resolution electron microscopy and x-ray diffraction. © 1998 American Institute of Physics. [ABSTRACT FROM AUTHOR]

We explicitly compute the non-equilibrium molecular dynamics of protons in the solid acid CsH 2 PO 4 on the micrometer length scale via a multiscale Markov model: The molecular dynamics/matrix propagation (MDM) method. Within the MDM approach, the proton dynamics information of an entire molecular dynamics simulation can be condensed into a single M × M matrix (M is the number of oxygen atoms in the simulated system). Due to this drastic reduction in the complexity, we demonstrate how to increase the length and time scales in order to enable the simulation of inhomogeneities of CsH 2 PO 4 systems at the nanometer scale. We incorporate explicit correlation of protonation dynamics with the protonation state of the neighboring proton sites and illustrate that this modification conserves the Markov character of the MDM method. We show that atomistic features such as the mean square displacement and the diffusion coefficient of the protons can be computed quantitatively from the matrix representation. Furthermore, we demonstrate the application potential of the scheme by computing the explicit dynamics of a non-equilibrium process in an 8 μm CsH 2 PO 4 system during 5 ms.

We derive a matrix formalism for the simulation of long range proton dynamics for extended systems and timescales. On the basis of an ab initio molecular dynamics simulation, we construct a Markov chain, which allows us to store the entire proton dynamics in an M × M transition matrix (where M is the number of oxygen atoms). In this article, we start from common topology features of the hydrogen bond network of good proton conductors and utilize them as constituent constraints of our dynamic model. We present a thorough mathematical derivation of our approach and verify its uniqueness and correct asymptotic behavior. We propagate the proton distribution by means of transition matrices, which contain kinetic data from both ultra-short (sub-ps) and intermediate (ps) timescales. This concept allows us to keep the most relevant features from the microscopic level while effectively reaching larger time and length scales. We demonstrate the applicability of the transition matrices for the description of proton conduction trends in proton exchange membrane materials.

We generalize the explicit representation of the electronic susceptibility χ[R](r, r') for arbitrary molecular geometries R. The electronic susceptibility is a response function that yields the response of the molecular electronic charge density at linear order to an arbitrary external perturbation. We address the dependence of this response function on the molecular geometry. The explicit representation of the molecular geometry dependence is achieved by means of a Taylor expansion in the nuclear coordinates. Our approach relies on a recently developed low-rank representation of the response function χ[R](r, r') which allows a highly condensed storage of the expansion and an efficient application within dynamical chemical environments. We illustrate the performance and accuracy of our scheme by computing the vibrationally induced variations of the response function of a water molecule and its resulting Raman spectrum.