Elevated temperature performance of pseudomorphic AlGaAs/InGaAsMODFETs

Parametric DC measurements on pseudomorphic AlGaAs/InGaAs modulation-doped field-effect transistors (MODFETs) were carried out over the 300-405 K temperature range. A gradual channel device model was developed to simulate the temperature dependent behavior and assist in the interpretation of the characteristics. The simulations are shown to provide good predictive ability and confirm the physical reasons why the zero temperature coefficient point of a MODFET occurs only for gate bias voltages below the threshold voltage     

Direct Spectroscopic Determination of Europium(Ⅱ) Concentration During Europium(Ⅲ) Electro-Reduction in Hydrochloric Acid Medium

UV-Vis spectroscopy was used to directly determine the concentration of Eu(Ⅱ) during electroreduction of Eu(Ⅲ) in hydrochloric acid medium. Electroreduction was carried out in a flow type electrolyzer with glassy carbon cathode at the constant potential of -800 mV vs. Ag/AgCl. The effects of oxygen and concentration of hydrochloric acid on the system were investigated. For 0.01 mol·L-1 hydrochloric acid, calibration curves for Eu(Ⅱ) absorption bands at 248 and 320 nm were constructed. Molar absorption coefficients were estimated to be 2016 and 648 L·mol-1·cm-1, respectively. The absorbance strongly decreased with decrease in pH of the solution, whereas concentration of chloride had only a negligible effect.     

The micromechanics of fatigue-induced delamination of a graphite/epoxy composite

Fatigue crack growth in the resin layer between 0 and 90 plies of an AS/3501-5A graphite fibre/epoxy composite is discontinuous. Regularly spaced extensions of the crack front occur after periods of arrest. Crack compliance and tip strain fields have been measured to determine how the local minimum (K _min ^l) and maximum (K _max ^l) crack tip stress intensities affect growth. Contact of the fracture surfaces and swelling of the 90° ply modify these local stress intensities by an amount sensitive to load ratio (R), and the resulting propagation rate depends strongly onR. A model capable of describing thisR effect relates the distance of each individual crack advance to K_max ^l and the duration of each arrest toK _mnax ^l -K _min ^l, i.e., to K _eff. We discuss the genesis of this model, and its explanation of the large Paris law coefficient which results if growth rates are instead expressed against the applied cyclic stress intensity.     

XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction

A new version of XtalOpt, a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.openmolecules.net. The new version now supports four external geometry optimization codes (VASP, GULP, PWSCF, and CASTEP), as well as three queuing systems: PBS, SGE, SLURM, and “Local”. The local queuing system allows the geometry optimizations to be performed on the user?s workstation if an external computational cluster is unavailable. Support for the Windows operating system has been added, and a Windows installer is provided. Numerous bugfixes and feature enhancements have been made in the new release as well.

New version program summary

Program title:XtalOptCatalogue identifier: AEGX_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGX_v2_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: GPL v2.1 or later [1]No. of lines in distributed program, including test data, etc.: 125 383No. of bytes in distributed program, including test data, etc.: 11 607 415Distribution format: tar.gzProgramming language: C++Computer: PCs, workstations, or clustersOperating system: Linux, MS WindowsClassification: 7.7External routines: Qt [2], Open Babel [3], Avogadro [4], and one of: VASP [5], PWSCF [6], GULP [7], CASTEP [8]Catalogue identifier of previous version: AEGX_v1_0Journal reference of previous version: Comput. Phys. Comm. 182 (2011) 372Does the new version supersede the previous version?: YesNature of problem: Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics.Solution method: Evolutionary algorithms are stochastic search techniques which use concepts from biological evolution in order to locate the global minimum of a crystalline structure on its potential energy surface. Our evolutionary algorithm, XtalOpt, is freely available for use and collaboration under the GNU Public License. See the original publication on XtalOpt?s implementation [11] for more information on the method.Reasons for new version: Since XtalOpt?s initial release in June 2010, support for additional optimizers, queuing systems, and an operating system has been added. XtalOpt can now use VASP, GULP, PWSCF, or CASTEP to perform local geometry optimizations. The queue submission code has been rewritten, and now supports running any of the above codes on ssh-accessible computer clusters that use the Portable Batch System (PBS), Sun Grid Engine (SGE), or SLURM queuing systems for managing the optimization jobs. Alternatively, geometry optimizations may be performed on the user?s workstation using the new internal “Local” queuing system if high performance computing resources are unavailable. XtalOpt has been built and tested on the Microsoft Windows operating system (XP or later) in addition to Linux, and a Windows installer is provided. The installer includes a development version of Avogadro that contains expanded crystallography support [12] that is not available in the mainline Avogadro releases. Other notable new developments include:

• • 

  LIBSSH [10] is distributed with the XtalOpt sources and used for communication with the remote clusters, eliminating the previous requirement to set up public-key authentication;

• • 

  Plotting enthalpy (or energy) vs. structure number in the plot tab will trace out the history of the most stable structure as the search progresses A read-only mode has been added to allow inspection of previous searches through the user interface without connecting to a cluster or submitting new jobs;

• • 

  The tutorial [13] has been rewritten to reflect the changes to the interface and the newly supported codes. Expanded sections on optimizations schemes and save/resume have been added;

• • 

  The included version of SPGLIB has been updated. An option has been added to set the Cartesian tolerance of the space group detection. A new option has been added to the Progress table?s right-click menu that copies the selected structure?s POSCAR formatted representation to the clipboard;

• • 

  Numerous other small bugfixes/enhancements.

Summary of revisions: See “Reasons for new version” above.Running time: User dependent. The program runs until stopped by the user.References:

•  [1] 

  http://www.gnu.org/licenses/gpl.html.

•  [2] 

  http://www.trolltech.com/.

•  [3] 

  http://openbabel.org/.

•  [4] 

  http://avogadro.openmolecules.net.

•  [5] 

  http://cms.mpi.univie.ac.at/vasp.

•  [6] 

  http://www.quantum-espresso.org.

•  [7] 

  https://www.ivec.org/gulp.

•  [8] 

  http://www.castep.org.

•  [9] 

  http://spglib.sourceforge.net.

• [10] 

  http://www.libssh.org.

• [11] 

  D. Lonie, E. Zurek, Comp. Phys. Comm. 182 (2011) 372–387, doi:10.1016/j.cpc.2010.07.048.

• [12] 

  http://davidlonie.blogspot.com/2011/03/new-avogadro-crystallography-extension.html.

• [13] 

  http://xtalopt.openmolecules.net/globalsearch/docs/tut-xo.html.

     

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search. This allows for better exploration of the potential energy surface of the system in question, while simultaneously zooming in on the most promising regions. A continuous workflow, which makes better use of computational resources as compared to traditional generation based algorithms, is employed. Various parameters in XtalOpt are optimized using a novel benchmarking scheme. XtalOpt is available under the GNU Public License, has been interfaced with various codes commonly used to study extended systems, and has an easy to use, intuitive graphical interface.

Program summary

Program title:XtalOptCatalogue identifier: AEGX_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGX_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GPL v2.1 or later [1]No. of lines in distributed program, including test data, etc.: 36 849No. of bytes in distributed program, including test data, etc.: 1 149 399Distribution format: tar.gzProgramming language: C++Computer: PCs, workstations, or clustersOperating system: LinuxClassification: 7.7External routines: QT [2], OpenBabel [3], AVOGADRO [4], SPGLIB [8] and one of: VASP [5], PWSCF [6], GULP [7].Nature of problem: Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics.Solution method: Evolutionary algorithms are stochastic search techniques which use concepts from biological evolution in order to locate the global minimum on their potential energy surface. Our evolutionary algorithm, XtalOpt, is freely available to the scientific community for use and collaboration under the GNU Public License.Running time: User dependent. The program runs until stopped by the user.References:

• [1] 

  http://www.gnu.org/licenses/gpl.html.

• [2] 

  http://www.trolltech.com/.

• [3] 

  http://openbabel.org/.

• [4] 

  http://avogadro.openmolecules.net.

• [5] 

  http://cms.mpi.univie.ac.at/vasp.

• [6] 

  http://www.quantum-espresso.org.

• [7] 

  https://www.ivec.org/gulp.

• [8] 

  http://spglib.sourceforge.net.

     

Temperature and gas composition dependence of internal oxidation kinetics of an Fe?10%Cr alloy in water vapour containing environments

Recently it was proposed, that the hampered formation of external protective chromia scales on FeCr‐alloys in water vapour containing, low‐pO₂ gases is correlated with enhanced internal oxidation of chromium. In the present study the internal oxidation kinetics of Fe? 10Cr (in mass%) during isothermal oxidation in Ar? H₂? H₂O mixtures at temperatures in the range 800–1050 °C has been investigated. It was found that the tendency for Cr to become internally oxidized decreased with decreasing temperature. At the higher test temperatures the internal oxide precipitates consisted of Fe/Cr‐spinel. With decreasing temperature the precipitates near the oxidation front gradually exhibited increasing amounts of chromia. At 900 °C the oxidation morphology in the Ar? H₂ base gas mixture changed from exclusive internal oxidation of Cr at a water vapour content of 2% towards a combined internal Cr oxidation and external Fe‐oxide formation at higher water vapour partial pressures.     

Toxicity increases in ice containing monochlorophenols upon photolysis: environmental consequences

The toxic effects of photoproducts formed upon the photolysis of 2- and 4-chlorophenol (CP) frozen solutions in polycrystalline ice phase were determined with a bacterial luminescence test (Vibrio fisheri), and in vitro biomarker assay for dioxin-like effects (inductions of AhR-dependent luciferase in H4IIE-luc cells) and compared to the toxic effects of products of the same photoreaction in aquatic phase. Coupling photoproducts formed in ice samples (3'-chlorobiphenyl-2,4'-diol and 3-chlorobiphenyl-2,2'-diol from 2-CP photolysis and 5-chlorobiphenyl-2,4'-diol from 4-CP photolysis) were found to be more toxic to V. fisheri than parent CPs and elicited significant inductions of dioxin-like effects (the effective concentrations EC50 approximately 3 x 10(-5) mol L(-1) corresponded to known weaker ligands of AhR, such as nonplanar polychlorinated biphenyls or polycyclic aromatic hydrocarbons). To complete the picture, a photoproduct formed from 4-CP (5-chlorobiphenyl-2,4'-diol) was synthesized, and a detailed toxicity assessment with purified compound confirmed the results obtained with irradiated samples. Our findings support a recently proposed model according to which solar radiation can trigger the formation of new types of organic pollutants in polar ice or tropospheric ice cloud particles, presenting possibly greater risk to the environment than the parent compounds.     

Effect of specimen thickness on the growth rate of chromia scales on Ni-base alloys in high- and low-pO2 gases

Two types of experiments were carried out to study the oxidation behaviour of NiCr-base model alloys; thermogravimetric measurements for up to 72 h exposure at 1000 °C in synthetic air and isothermal exposures for up to 100 h at 1000 °C in laboratory air and in Ar–4%H₂–2%H₂O. It was found that there is a significant effect of specimen thickness on the oxidation rate of all studied alloys. The growth rates of the chromia scales decrease with increasing specimen thickness in both air and the Ar–H₂–H₂O mixture. Based on the present results in combination with recent literature data for ferritic steels, it is postulated that the decrease in rate is the result of compressive growth stresses in the scales which can relax by plastic deformation of the substrate for thin specimens but are maintained at significant levels for thick specimens.     

Points to be considered in thermogravimetry

Continuous thermogravimetry is a common method to test materials in gaseous corrosive environments at high temperatures and to elucidate kinetics and mechanisms of high temperature corrosion. Recommendations how to conduct thermogravimetric tests are collected here, points to be considered including sample size and form, surface preparation, reaction chamber, starting procedure, sensitive measurements, gas supply and dosing. This study is meant as a starting foundation for establishing guidelines in high temperature corrosion research.     

Stereo-imaging made easy

A new stereo–imaging technique is described. This new technique uses both secondary electron and back scatter electron detectors simultaneously for imaging the fracture surfaces, pictures of which are used in stereo?imaging.