Materials Literature
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Despite decades of study, several key aspects of the Al-H system remain the subject of considerable debate. In an effort to elucidate some of these unknowns, we perform a systematic study of this system using first-principles density-functional calculations. We show that generalized gradient approximation (GGA) calcul…
We investigate the atomic disorder effects on the half-metallicity of the full-Heusler alloy ${\mathrm{Co}}_{2}({\mathrm{Cr}}_{1\ensuremath{-}x}{\mathrm{Fe}}_{x})\mathrm{Al}$ from first principles by using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Our results show that disorder betwe…
We have studied the interaction of polyaromatic hydrocarbons (PAHs) with the basal plane of graphite using thermal desorption spectroscopy. Desorption kinetics of benzene, naphthalene, coronene, and ovalene at submonolayer coverages yield activation energies of 0.50 eV, 0.85 eV, 1.40 eV, and 2.1 eV, respectively. Benz…
Based on the physical process of nucleation and growth of grains and basic transfer equations such as heat and solute transfer equations, a mathematical model for the three-dimensional simulation of microstructure, microsegregation and free dendritic growth of single phase alloys was developed. Many factors such as co…
Plastic deformation of α-Al2O3 single crystals of several orientations has been performed at intermediate temperatures (400–700°C) under 1.5 GPa hydrostatic confining pressure to activate basal slip and basal and rhombohedral deformation twinning. The Schmid law for basal slip is maintained between 600 and 1500°C. The…
The anisotropy in room-temperature critical resolved shear stress (CRSS) has been investigated in single α(hcp)–β(bcc) colonies of a commercial α–β titanium alloy (Ti–6Al–2Sn–4Zr–2Mo–0.1Si (where the composition is in weight per cent)) oriented for activation of individual basal slip systems. Detailed transmission ele…
As-grown superconducting MgB_2 thin films have been grown on SrTiO_3(001), MgO(001), and Al_2O_3(0001) substrates by a molecular beam epitaxy (MBE) method with novel co-evaporation conditions of low deposition rate in ultra-high vacuum. The structural and physical properties of the films were studied by RHEED, XRD, el…
ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTThermal AnalysisSergey VyazovkinView Author Information Department of Chemistry, University of Alabama at Birmingham, 901S 14th Street, Birmingham, Alabama 35294 Cite this: Anal. Chem. 2004, 76, 12, 3299–3312Publication Date (Web):April 10, 2004Publication History Published o…
Electrochemical voltage and current noise were measured during slow-rate-load-tensile (SRLT) tests on sensitized austenitic stainless steel specimens in a diluted aqueous solution of sodium thiocyanate. Elongation of tensile test specimen was measured also. It has been found that cracking processes caused simultaneous…
The binding energies, electronic structures, and electrooptic responses of three donor−π-system−acceptor (triazine−vinylbenzylidene−barbituric acid) chromophores that display substantial molecular hyperpolarizabilities and are capable of forming hydrogen-bonded, self-assembled multilayers are investigated using DFT (g…
The photophysics of free-base hemiporphyrazine has been studied by theoretical computations based on time dependent density functional theory and multiconfigurational complete active space methods. The results confirm that the dual emission spectrum of hemiporphyrazine is due to the formation at the excited state of d…
Mesoporous silica molecular sieves MCM-41 containing zinc and aluminum ions (Zn−Al−MCM-41) with Si/(Zn + Al) ratios equal to 75, 151, 228, 304, and 380 and only aluminum ions with Si/Al ratios equal to 21, 42, 62, 83, and 104 were synthesized under hydrothermal conditions using cetyltrimethylammonium (CTMA + ) surfact…
Protein farnesyltransferase (FTase) requires both Zn(2+) and Mg(2+) for efficient catalysis of the formation of a thioether bond between carbon-1 of farnesyldiphosphate (FPP) and the cysteine thiolate contained in the carboxy-terminal CaaX sequence of target proteins. Millimolar concentrations of Mg(2+) accelerate cat…
Fiber optic Raman spectroscopy was used for in situ monitoring of antisolvent addition crystallization of progesterone. Raman spectral features of the solute and the antisolvent were subjected to principal components analysis (PCA) to attempt to obtain information that is not readily apparent from the raw spectral dat…
A novel heterometallic supramolecular network [[Rh(2)(O(2)CCF(3))(4)].micro(2)-OCMe(2).[Cu(4)(O(2)CCF(3))(4)]](2)( infinity ) has been prepared by codeposition of the volatile mono(acetone) adduct [Rh(2)(O(2)CCF(3))(4).eta(1)-OCMe(2)](2) and copper(I) trifluoroacetate, [Cu(4)(O(2)CCF(3))(4)]. The product is of interes…
Side-chain dendronized polymers consisting of regularly segmented alternating rigid−flexible main-chain units and side dendritic wedges are synthesized and analyzed in their bulk state using various experimental methods. High molecular weight polymers were obtained in most cases enabling the formation of self-supporti…
The effect of the Berendsen thermostat on the dynamical properties of bulk SPC/E water is tested by generating power spectra associated with fluctuations in various observables. The Berendsen thermostat is found to be very effective in preserving temporal correlations in fluctuations of tagged particle quantities over…
In this paper we report results from some investigations on the use of ultrasonics in controlling travelling bubble cavitation. Control of this type of cavitation, generated using a venturi device, has been achieved by manipulation of potential nuclei using a piezoelectric device, termed the Ultrasonic Nuclei Manipula…
Adsorption equilibria of four nonpolar molecules (benzene, toluene, hexane, and cyclohexane) and two polar molecules (methanol and acetone) on mesoporous silicate MCM-48 were measured at (303.15, 313.15, and 323.15) K using a gravimetric technique. It was found that MCM-48 has a higher affinity to polar organic compou…
Physical properties associated with molecular mobility on the surface of thin films with 300 nm thickness for poly(lactide)s (PLAs) were studied under vacuum conditions as well as under aqueous conditions by using friction force mode atomic force microscopy (AFM). Two types of PLAs were applied for the experimental sa…