Annealing of defects in Fe after MeV Heavy ion irradiation

We report study of recovery dynamics, followed by in-situ resistivity measurement after 100 MeV oxygen ion irradiation, in cold rolled Fe at 300K. Scaling behavior with microstructural density and temperature of sample have been used to establish stress induced defects formed during irradiation as a new type of sink. The dynamics after irradiation has been shown to be due to migration of defects to two types of sinks i.e. stress induced defect as variable sinks and internal surfaces as fixed sinks. Experimental data obtained under various experimental conditions have been fitted to theoretical curves. Parameters thus obtained from fitting are employed to establish effect of electronic energy loss and temperature on recovery dynamics and stress associated with variable sinks.Comment: 12 pages, 7 figures. Europhysics Letter (in press

Phase Transition and Electrical Properties in Cs2SeO4.Te(OH)6

Dielectric investigations in the temperature and frequency 300- 600 K and 0,1KHz–13MHz, respectively, show that cesium selenate tellurate Cs2SeO4.Te(OH)6 (CsSeTe) exhibits two phase transitions at 490 and 525 K. The a.c. complex impedance measurements performed on CsSeTe material show an important level of conductivity at high temperature, attributed to the motion of H+ proton. This behavior is in agreement with the presence of the super- protonic phase transition in CsSeTe compound at 525K. This assignment was confirmed by the analysis of the M"/M"max spectra. The temperature dependences of ε΄r and tanδ indicate that the anomaly at 490K is attributed to a ferroelectric-paraelectric phase transition. Thermal analysis at high temperature, DSC, DTA, TG,  Ms/z= 18 and Ms/z= 32 confirm the presence of the two transitions already cited, the temperature and the nature of the decomposition. Â

Size-dependent infrared properties of MgO nanoparticles with evidence of screening effect

We have investigated the infrared (IR) absorption properties of MgO nanoparticles (NPs) with the means of molecular dynamics simulations. Several size effects have been observed. We show in particular that the absorption of IR radiation does not occur predominantly through the polariton mode but preferentially through surface modes. This enhanced surface absorption is found to result from the absence of dielectric screening of the first atomic layer of the NPs. We demonstrate concomitantly that a macroscopic description of electrodynamics is inadequate to capture these unusual IR properties

Thermal analysis, X-ray diffraction, spectroscopy studies and magnetic properties of the new compound Tl2HAsO4.Te(OH)6

The Tl2HAsO4.Te(OH)6 (TlAsTe) compound crystallizes in the triclinic system P1 with unit cell parameters: a= 7.100(10) Å, b= 7.281(13) Å, c= 8.383(11) Å, α= 76.91(1)°, β= 87.16(1)°, γ= 66.96(2)°, Z= 2 and V= 388.19(1) Å3. This new structure can be described as a lamellar one with the atomic arrangement being built by planes of Te(OH)6 octahedra alterning with planes of arsenate tetrahedra. Raman and infrared spectra recorded at room temperature confirm the presence of As  and Te  groups and characterize the hydrogen bonds present in the crystal lattice. Differential scanning calorimerty shows the presence of three-phase transitions at 396 K, 408 K and 430 K present in the title compound. Typical thermal analyses, such as differential thermal analysis and thermogravimetry show that the decomposition of this material starts at about T= 445 K. Magnetization curve of Tl2HAsO4·Te(OH)6 substance have revealed a diamagnetic response overall temperature range studied

Portable implementation of a quantum thermal bath for molecular dynamics simulations

Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations in condensed systems at low temperature could be simulated by running molecular dynamics simulations in the presence of a colored noise with an appropriate power spectral density. In the present contribution, we show how this method can be implemented in a flexible manner and at a low computational cost by synthesizing the corresponding noise 'on the fly'. The proposed algorithm is tested for a simple harmonic chain as well as for a more realistic model of aluminium crystal. The energy and Debye-Waller factor are shown to be in good agreement with those obtained from harmonic approximations based on the phonon spectrum of the systems. The limitations of the method associated with anharmonic effects are also briefly discussed. Some perspectives for disordered materials and heat transfer are considered.Comment: Accepted for publication in Journal of Statistical Physic

The one-dimensional organic–inorganic hybrid: catena-poly[bis­[1-(3-ammonio­prop­yl)-1H-imidazolium] [[iodidoplumbate(II)]-tri-μ-iodido-plumbate(II)-tri-μ-iodido-[iodidoplumbate(II)]-di-μ-iodido]]

The organic–inorganic hybrid, {(C6H13N3)2[Pb3I10]}n, was obtained by the reaction of 1-(3-ammonio­prop­yl)imidazolium triiodide and PbI2 at room temperature. The structure contains one-dimensional {[Pb3I10]4−}n polymeric anions spreading parallel to [001], resulting from face–face–edge association of PbI6 distorted octa­hedra. One of the PbII cations is imposed at an inversion centre, whereas the second occupies a general position. N—H⋯I hydrogen bonds connect the organic cations and inorganic anions

Crater formation by fast ions: comparison of experiment with Molecular Dynamics simulations

An incident fast ion in the electronic stopping regime produces a track of excitations which can lead to particle ejection and cratering. Molecular Dynamics simulations of the evolution of the deposited energy were used to study the resulting crater morphology as a function of the excitation density in a cylindrical track for large angle of incidence with respect to the surface normal. Surprisingly, the overall behavior is shown to be similar to that seen in the experimental data for crater formation in polymers. However, the simulations give greater insight into the cratering process. The threshold for crater formation occurs when the excitation density approaches the cohesive energy density, and a crater rim is formed at about six times that energy density. The crater length scales roughly as the square root of the electronic stopping power, and the crater width and depth seem to saturate for the largest energy densities considered here. The number of ejected particles, the sputtering yield, is shown to be much smaller than simple estimates based on crater size unless the full crater morphology is considered. Therefore, crater size can not easily be used to estimate the sputtering yield.Comment: LaTeX, 7 pages, 5 EPS figures. For related figures/movies, see: http://dirac.ms.virginia.edu/~emb3t/craters/craters.html New version uploaded 5/16/01, with minor text changes + new figure

Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega

Structural phase transitions are governed by the underlying atomic transformation mechanism; martensitic transformations can be separated into strain and shuffle components. A systematic pathway generation and sorting algorithm is presented and applied to the problem of the titanium alpha to omega transformation under pressure. In this algorithm, all pathways are constructed within a few geometric limits, and efficiently sorted by their energy barriers. The geometry and symmetry details of the seven lowest energy barrier pathways are given. The lack of a single simple geometric criterion for determining the lowest energy pathway shows the necessity of atomistic studies for pathway determination.Comment: 11 pages, 2 figure

Étude du frittage non-conventionnel de céramiques de type YAG:Nd en présence d’ajout de silice

L’objectif de cette étude était de cerner l’influence du procédé de frittage non conventionnel employé pour la mise en forme des pièces (frittage SPS ou post-frittage HIP) sur l’activation des processus densifiants. Il s’avère qu’un traitement SPS des poudres initiales permet d’abaisser la température de début de frittage et conduit dans certaines conditions à des pièces translucides ou transparentes. L’influence de la silice, introduit comme ajout de frittage, et du néodyme, introduit comme dopant, est également discutée dans ce travail. Le post-frittage HIP, quant à lui, permet l’élimination de la porosité résiduelle dans les échantillons, ce qui conduit à la transparence des pièces réalisées