Structure of Liquid Antimony by Neutron Diffraction

Neutron diffraction patterns from liquid antimony have been obtained at 660 and 800℃. The structure factors are nearly independent of temperature. Comparing the results with the structure of liquid bismuth and the hard sphere model the existence of two structure types in liquid antimony previously indicated seems to be ambiguous. The electrical resistivity was calculated using Ziman\u27s theory and compared with experimental data. From this in the case of liquid antimony the invalidity of the Born approximation in Ziman\u27s theory was found

Structural Study of an Amorphous Pd_<80>-Si_<20> Alloy by X-Ray Fourier Analysis

The structure of an amorphous Pd_-Si_ alloy obtained by rapid quenching from the liquid state has been studied by X-ray diffraction . After calculating the interference function by means of the Fourier analysis, the atomic radial distribution function is obtained from which interatomic distance and coordination number are estimated. Comparing the result with that in the liquid state it is found that the general feature of the structure in the amorphous state is quite similar to that in the liquid state. Besides, the sample aged at 180℃ for 300 min is examined by the same procedures

Structure of Amorphous Fe_<80>-P_<13>-C_7 by X-Ray Diffraction

X-ray diffraction patterns have been obtained from Fe_-P_-C_7 alloy in both amorphous and liquid states. Using the common Fourier analysis, the atomic radial distribution function was evaluated from which interatomic distance and coordination number were obtained. The essential feature of the structure in the amorphous state was similar to that in the liquid state. The crystallization process of this alloy during isothermal aging at 330℃ was also studied by the same procedures. The results indicated that the initial amorphous structure changes to a second amorphous structure, which in turn, transforms to the stable crystalline phase. This crystallization product was single phase of bcc structure (a_0=2.864A). By means of the Fourier analysis, these results led to the conclusion that the initial amorphous structure re-arranges to relax the stress or anisotropic configuration of atoms arising from the rapid quenching and subsequently the crystallization of this alloy occurs by a nucleation and growth mechanism during isothermal aging

Potentiometric determination of the gibbs energies of formation of SrZrO and BaZrO

The Gibbs free energies of formation of strontium and barium zirconates have been determined in the temperature range 960 to 1210 K using electrochemical cells incorporating the respective alkaline-earth fluoride single crystals as solid electrolytes. Pure strontium and barium monoxides were used in the reference electrodes. During measurements on barium zirconate, the oxygen partial pressure in the gas phase over the electrodes was maintained at a low value of 18.7 Pa to minimize the solubility of barium peroxide in the monoxide phase. Strontium zirconate was found to undergo a phase transition from orthorhombic perovskite (o) with space group Cmcm; D172h to tetragonal perovskite (t) having the space group 14/mcm;D 184h at 1123 (&#177;10) K. Barium zirconate does not appear to undergo a phase transition in the temperature range of measurement. It has the cubic perovskite (c) structure. The standard free energies of formation of the zirconates from their component binary oxides AO (A = Sr, Ba) with rock salt (rs) and ZrO2 with monoclinic (m) structures can be expressed by the following relations: SrO (rs) + ZrO2 (m) &#8594; SrZrO3 (o) &#916;G&#177; = -74,880 - 14.2T (&#177;1200) J mol-1 SrO (rs) + ZrO2 (m) &#8594; SrZrO3 (t) &#916;G&#177;= -73,645 - 15.37T (&#177;200) J mol-1 BaO (rs) + ZrO2 (m) &#8594; BaZrO4 (c) &#916;G&#177; = -127,760-1.79T (&#177;1250) J mol-1 The results of this study are in reasonable agreement with calorimetric measurements reported in the literature. Systematic trends in the stability of alkaline-earth zirconates having the stoichiometry AZrO3 are discussed

Signature of nearly icosahedral structures in liquid and supercooled liquid Copper

A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy. We use first-principles molecular dynamics simulations to generate realistic atomic configurations, providing structural detail not directly available from experiment, based on interatomic forces that are more reliable than conventional simulations. We analyze liquid copper, for which recent experimental results are available for comparison, to quantify the degree of local icosahedral and polytetrahedral order

Electron-ion and ion-ion potentials for modeling warm-dense-matter: applications to laser-heated or shock-compressed Al and Si

The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict material properties via classical simulations, avoiding many-body wavefunctions. Warm dense matter (WDM) is encountered in quasi-equilibria where the electron temperature $T_e$ differs from the ion temperature T_i, as in laser-heated or in shock-compressed matter. The electron PDFs g_{ee}(r) as perturbed by the ions are used to evaluate fully non-local exchange-correlation corrections to the free energy, using Hydrogen as an example. Electron-ion potentials for ions with a bound core are discussed with Al and Si as examples, for WDM with T_e \ne T_i, and valid for times shorter than the electron-ion relaxation time. In some cases the potentials develop attractive regions, and then become repulsive and `Yukawa-like' for higher $T_e$. These results clarify the origin of initial phonon-hardening and rapid release. Pair-potentials for shock-heated WDM show that phonon hardening would not occur in most such systems. Defining meaningful quasi-equilibrium static transport coefficients consistent with the dynamic values is addressed. There seems to be no meaningful `static conductivity' obtainable by extrapolating experimental or theoretical \sigma(\omega, T_i, T_e) to \omega \to 0, unless T_i \to T_e as well. Illustrative calculations of quasi-static resistivities R(T_i,T_e) of laser-heated as well as shock-heated Aluminum and Silicon are presented using our pseudopotentials, pair-potentials and classical integral equations. The quasi-static resistivities display clear differences in their temperature evolutions, but are not the strict \omega \to 0 limits of the dynamic values.Comment: 12 pages, 6 figues, Latex file

Partial Structure Factors of Liquid Na-K and Al-Mg Alloys(Physics)

Three partial structure factors S_(Q) have been evaluated from the scattered X-ray intensities of liquid Na-K and Al-Mg alloys assuming that the S_(Q) are independent of the relative abundance of the respective elements in the alloys. The functions S_(Q) and S_(Q) and the reduced radial distribution functions G_(r) and G_(r) obtained in this work are very similar to those observed in the respective pure liquid metals. In both cases, S_(Q) and G_(r) have maxima which lie in between those of the pure elements. From these results, liquid Na-K and Al-Mg alloys are interpreted as random mixing fluids. A comparison between the partial structure factors obtained in this work and those calculated from the hard sphere model was made. Adequate agreement was obtained on the low angle side of the first peak, but agreement on the whole pattern is not necessarily found. The electrical resistivity was calculated using Faber-Ziman\u27s theory and compared with experimental data

Sulphur potential measurements with a two-phase sulphideoxide electrolyte

The open circuit potentials of the galvanic cell,Pt (or Au)|(Ar + H2S + H2)'||CaS + ZrO2(CaO)|| (Ar + H2S+ H2)"|Pt (or Au) has been measured in the temperature range 1000 to 1660 K and PH2S:PH 2 ratios from 1.73&#215;10-5 to 2.65&#215;10-1. The solid electrolyte consists of a dispersion of calcium sulphide in a matrix of calcia-stabilized zirconia. The surface of the electrolyte is coated with a thin layer of calcium sulphide to prevent the formation of water vapour by reaction of hydrogen sulphide with calcium oxide or zirconia present in the electrolyte. The use of a point electrode with a catalytically active tip was necessary to obtain steady emfs. At low temperatures and high sulphur potentials the emfs agreed with the Nernst equation. Deviations were observed at high temperatures and low sulphur potentials, probably due to the onset of significant electronic conduction in the oxide matrix of the electrolyte. The values of oxygen and sulphur potentials at which the electronic conductivity is equal to ionic conductivity in the two-phase electrolyte have been evaluated from the emf response of the cell. The sulphide-oxide electrolyte is unsuitable for sulphur potential measurements in atmospheres with high oxygen potentials, where oxidation of calcium sulphide may be expected

Improved modelling of liquid GeSe2_2: the impact of the exchange-correlation functional

The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The results on partial pair correlation functions, coordination numbers, bond angle distributions and partial structure factors are compared with available experimental data and with previous first-principle molecular dynamics results obtained within the Perdew and Wang (PW) generalized gradient approximation for the exchange and correlation energy. We found that the BLYP approach substantially improves upon the PW one in the case of the short-range properties. In particular, the Ge$-$Ge pair correlation function takes a more structured profile that includes a marked first peak due to homopolar bonds, a first maximum exhibiting a clear shoulder and a deep minimum, all these features being absent in the previous PW results. Overall, the amount of tetrahedral order is significantly increased, in spite of a larger number of Ge$-$Ge homopolar connections. Due to the smaller number of miscoordinations, diffusion coefficients obtained by the present BLYP calculation are smaller by at least one order of magnitude than in the PW case.Comment: 6 figure

Chemical order and crystallographic texture of FePd:Cu thin alloy films

FePd thin films have been recently considered as promising material for high-density magnetic storage devices. However, it is necessary to find a proper method of fabrication for the (001)-textured and chemically well-ordered alloy. In this paper, we present the detailed investigations of lattice parameters, chemical order degree, grain sizes and crystallographic texture, carried out on FePd alloys with 10 at.% of Cu addition. The initial [Cu(0.2 nm)/Fe(0.9 nm)/Pd(1.1 nm)]x5 multilayers were thermally evaporated in an ultra-high vacuum on MgO(100), Si(100), Si(111) and Si(100) covered by 100 nm thick layer of amorphous SiO2. In order to obtain homogeneous FePd:Cu alloy, the multilayers were annealed in two different ways. First, the samples were rapidly annealed in nitrogen atmosphere at 600oC for 90 seconds. Next, the long annealing in a high vacuum for 1 hour at 700oC was done. This paper focuses on quantitative investigations of the chemical order degree and crystallographic texture of ternary FePd:Cu alloys deposited on four different substrates. In order to obtain both quantities we have taken a novel approach to consider the problem of dopant atoms located in the FePd structure. The studies of the structure were done using X-Ray Diffraction (XRD) performed with synchrotron radiation and pole figures measurements. We have found that the addition of Cu changes the FePd lattice parameters and lattice distortion. We have also shown, that using different substrates it is possible to obtain a FePd:Cu alloy with different chemical order and texture. Moreover, it was observed that texture category is substrate dependent