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Thermodynamic analysis of solid-state metal/Si interfacial reactions

JOURNAL OF MATERIALS RESEARCH 1999年第3期14卷 1002-1017页

作者： Lee, BJ Korea Res Inst Stand & Sci Mat Evaluat Ctr Taejon 305600 South Korea

An attempt has been made to interpret the experimentally reported transitions of layer sequences during the Co/Si, Ti/Si, and Ni/Si interfacial reactions in a consistent way, and to build a thermodynamic calculation scheme that enables it. The basic ideas are that the silicide with the highest driving force of formation under a metastable local equilibrium state at an interface would form first at the lowest temperature, and that when several silicides can nucleate simultaneously and compete for growth at an initial stage of a high temperature reaction, the one whose composition is closest to those of surrounding phases would form a continuous interfacial layer first and grow thicker. A critical review of literature information has also been made in order to clarify the first-forming silicide and silicide formation sequence in each metal/Si interfacial reaction. The observed first-forming crystalline silicides, CoSi, Ti5Si3, and Ni2Si, in each metal/Si interfacial reaction were in agreement with the present prediction based on the first idea. The reason why Co2Si and C49 TiSi2 have frequently been observed in high temperature Co/Si and Ti/Si reactions as if they were the first-forming crystalline silicides could also be explained based on the second idea. By combining both ideas, a general thermodynamic calculation scheme that can be applied for analysis, rationalization, and even prediction of interfacial reactions between different materials could be suggested.

关键词： silicides Thermodynamics cladding phases equilibrium state Interface reactions computational scheme

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Modelling of the cation binding properties of fulvic acids: An extension of the RANDOM algorithm to include nitrogen and sulphur donor sites

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SCIENCE OF THE TOTAL ENVIRONMENT 1999年第1期226卷 35-46页

作者： Woolard, CD Linder, PW Univ Port Elizabeth Dept Chem ZA-6000 Port Elizabeth South Africa Univ Cape Town Dept Chem ZA-7701 Rondebosch South Africa

The original RANDOM algorithm (Murray and Linder, 1983, 1984, 1987) for modelling cation binding to pedogenic fulvic acids, along with certain other discrete site models, possesses a major advantage through its ready incorporation into speciation packages, such as MINTEQA2 (Allison et al., 1991) or JESS. A limitation of the original RANDOM, however, is its restricted applicability to soil solutions. This paper describes a new development, namely, an extension of RANDOM to all types of fulvic acid including both pedogenic and aquagenic, which is motivated by the authors' interest in modelling metal speciation in seawater. As with the original version, the new RANDOM2 is based on a random assignment of aromatic rings and functional groups to a carbon backbone. The resulting statistically synthesised structures are used to identify possible monodentate and bidentate binding sites for cations as well as concentrations of these sites. Whereas the original RANDOM is limited to oxygen-donor ligands, the new RANDOM2 incorporates not only oxygen but also nitrogen and sulphur ligands. RANDOM2, accordingly, is particularly useful for modelling cation binding to marine fulvic acids. RANDOM2 has been validated (in conjunction with MINTEQA2) against experimental data for protonation of and copper complexation by Suwannee River fulvic acid as well as observed complexation of copper by marine organic matter. (C) 1999 Elsevier Science B.V. All rights reserved.

关键词： fulvic acids humic acids statistical model protonation metal complexation computational scheme prediction cation binding

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The super-heat-kernel expansion and the renormalization of the pion-nucleon interaction

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EUROPEAN PHYSICAL JOURNAL C 1999年第2期7卷 355-362页

作者： Neufeld, H CERN CH-1211 Geneva 23 Switzerland Univ Vienna Inst Theoret Phys A-1090 Vienna Austria

A recently proposed super-heat-kernel technique is applied to SU(2)(L) x SU(2)(R) heavy baryon chiral perturbation theory. A previous result for the one-loop divergences of the pion-nucleon system to O(p(3)) is confirmed, giving at the same time an impressive demonstration of the efficiency of the new method. The cumbersome and tedious calculations of the conventional approach are now reduced to a few simple algebraic manipulations. The present computational scheme is not restricted to chiral perturbation theory, but can easily be applied or extended to any (in general non-renormalizable) theory with boson-fermion interactions.

关键词： Perturbation Theory Conventional Approach computational scheme Algebraic Manipulation Chiral Perturbation Theory

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Estimating inner temperature profile in firing tile

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AMERICAN CERAMIC SOCIETY BULLETIN 1998年第7期77卷 77-80页

作者： Enrique, JE Cantavella, V Moreno, A Negre, F Univ Jaume 1 Inst Tecnol Ceram Castellon Spain

A calculation scheme is proposed for estimating the temperature distribution in a ceramic tile during the firing in a roller kiln. The temperature distribution within the tile is used to define two parameters that can... 详细信息

关键词： Tile two parameter ceramic tiles Kilns computational scheme FIRING Temperature distribution Fire

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Numerical coupled Liouville approach: Application to nonperturbative second hyperpolarizability of a molecular aggregate

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BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 1998年第6期71卷 1315-1320页

作者： Nakano, M Yamaguchi, K Osaka Univ Grad Sch Sci Dept Chem Toyonaka Osaka 560 Japan

In our previous paper (Int. J. Quant. Chem., in press(1))) we discussed a novel numerical calculation scheme for the dynamics of a quantum network for linear molecular aggregates under time-dependent electric fields. The population and polarizability spectra for dimer models were found to exhibit a change, like a phase-transition behavior, for applied field intensities, in the present work we apply this method to a calculation of nonperturbative second hyperpolarizability gamma of a dimer model and investigate the dependence of gamma on the field intensity.

关键词： Hyperpolarizability Integer dynamics Phase transtormations Electric fields Polarizability numerical calculation computational scheme DEPENDENCE exterior magnetic field Dimers

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computational scheme FOR THE PREDICTION OF METAL-ION BINDING BY A SOIL FULVIC-ACID

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ANALYTICA CHIMICA ACTA 1995年第2-3期302卷 309-322页

作者： MARINSKY, JA REDDY, MM EPHRAIM, JH MATHUTHU, AS LINKOPING UNIV DEPT WATER & ENVIRONM STUDIESS-58183 LINKOPINGSWEDEN SUNY BUFFALO DEPT CHEMBUFFALONY 14214 US GEOL SURVEY DENVER FED CTRLAKEWOODCO 80225 UNIV ZIMBABWE DEPT CHEMHARAREZIMBABWE

The dissociation and metal ion binding properties of a soil fulvic acid have been characterized. Information thus gained was used to compensate for salt and site heterogeneity effects in metal ion complexation by the fulvic acid. An earlier computational scheme has been modified by incorporating an additional step which improves the accuracy of metal ion speciation estimates. An algorithm is employed for the prediction of metal ion binding by organic acid constituents of natural waters (once the organic acid is characterized in terms of functional group identity and abundance). The approach discussed here, currently used with a spreadsheet program on a personal computer, is conceptually envisaged to be compatible with computer programs available for ion binding by inorganic ligands in natural waters.

关键词： FULVIC ACIDS computational scheme METAL ION BINDING PREDICTION

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Solving ray acoustic problems with a DNA computer

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JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA 1997年第5期101卷 2485-2490页

作者： Yang, Y Li, YL Couchman, LS HUMAN GENOME SCI INC ROCKVILLE MD 20850 USA USN RES LAB WASHINGTON DC 20375 USA

A computational scheme that integrates the advantages of both the electronic computer and DNA computer (DNA experiment) is proposed to solve the ray acoustic problems at high frequencies. More explicitly, a conventional electronic computer is used to perform most of the sequential operations, such as solving differential equations, designing the DNA experiment, and verifying the final experimental solutions;whereas DNA annealing reaction is used to provide huge parallel operations to assemble the solutions to the scattered held for all the specified incident directions. To illustrate this idea, an example is given where the DNA reaction, rather than carrying out experimentally, is tested and simulated on an electronic computer. (C) 1997 Acoustical Society of America.

关键词： Acoustics Computers DNA Computers sequential operation computational scheme scattered field Differential equations

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Distribution of effective fusion barriers in CCFUS

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JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS 1997年第10期23卷 1203-1214页

作者： Dasso, CH NIELS BOHR INST DK-2100 COPENHAGENDENMARK

We review the generation of effective barrier distributions by CCFUS or similar codes and discuss different aspects associated with the concept of eigenchannels. The approximate character of this calculation scheme an... 详细信息

关键词： barriers FUSION Character Nuclear structure Probability Fusion reactions fusion (melting) Generations Fusion, biological Codes CHARACTER computational scheme

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Harmonic balance analysis of codimension-2 bifurcations in periodic systems

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IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS I-REGULAR PAPERS 1996年第12期43卷 1015-1018页

作者： Piccardi, C Dipartimento di Elettronica e Informazione Politecnico di Milano Milan Italy

The Harmonic Balance method is used to analyze two types of codimension-2 bifurcations in periodic systems, namely the cusp and the generalized flip. The relationship between them and the bifurcations of a suitably defined stationary system (the Harmonic Balance System) are pointed out. A computational scheme is set up to detect such bifurcations in a two-parameter plane. Numerical examples illustrate the effectiveness of the method.

关键词： bifurcation nonlinear dynamical systems time-varying systems codimension-2 bifurcations computational scheme cusp generalized flip harmonic balance method periodic systems two-parameter plane BIFURCATION Periodic system two parameter Nonlinear dynamical systems Harmonic balance method computational scheme time-varying systems

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SILICON BAND-STRUCTURE CALCULATIONS BY THE SELF-CONSISTENT CRYSTALLINE ORBITAL METHOD

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MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 1995年第1期3卷 45-52页

作者： FILONOV, AB TRALLE, IE PETROV, GV BORISENKO, VE BYELARUSSIAN ACAD SCI INST PHYSICOTECH MINSK 220730 BELARUS

We present an improved calculation scheme with complete charge and configuration self-consistency to eliminate any fitting parameters in electronic property calculation for periodical structures. Within the semiempirical crystalline orbital method with the extended Huckel one-electron Hamiltonian, band structure calculations for silicon were performed. The calculated indirect band gap value is the best in accuracy among those predicted by semiempirical and ab initio LCAO methods.

关键词： Silicon Band gap arithmetic Orbits Band structure CRYSTALLINE computational scheme configurations

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