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1.
Atomistic simulations of segregation to (100) free surface in Ag–Au, Au–Pd, and Cu–Ni alloy systems have been performed for a wide range of temperatures and compositions within the solid solution region of these alloy phase diagrams. In addition to the surface segregation profiles, surface free energies, enthalpies, and entropies were determined. These simulations were performed within the framework of the free energy simulation method, in which an approximate free energy functional is minimized with respect to atomic coordinates and atomic site occupation. The effects of the relaxation with respect to either the atomic positions or the atomic concentrations are discussed. For all alloy bulk compositions (0.05 C 0.95) and temperatures (400 T(K) 1,100) examined, Ag, Au, and Cu segregates to the surface in the Ag–Au, Au–Pd, and Cu–Ni alloy systems, respectively. The present results are compared with several theories for segregation. The resultant segregation profiles in Au–Pd and Ag–Au alloys are shown to be in good agreement with an empirical segregation theory, while in Cu–Ni alloys the disagreement in Ni-rich alloys is substantial. The width of the segregation profile is limited to approximately three to four atomic planes. The surface thermodynamic properties depend sensitively on the magnitude of the surface segregation, and some of them are shown to vary linearly with the magnitude of the surface segregation. 相似文献
2.
Soraia Meghdadi Mehdi Amirnasr Maryam Bagheri Fatemeh Ahmadi Najafabadi Kurt Mereiter Kurt Joß Schenk Fahimeh Ziaee 《Journal of the Iranian Chemical Society》2014,11(4):985-991
Nickel(II) and copper(II) complexes of two unsymmetrical tetradentate Schiff base ligands [Ni(Me-salabza)] (1), [Cu(Me-salabza)] (2) and [Ni(salabza)] (3), {H2salabza = N,N′-bis[(salicylidene)-2-aminobenzylamine] and H2Me-salabza = N,N′-bis[(methylsalicylidene)-2-aminobenzylamine]}, have been synthesized and characterized by elemental analysis and spectroscopic methods. The crystal structures of 2 and 3 complexes have been determined by single crystal X-ray diffraction. Both copper(II) and nickel(II) ions adopt a distorted square planar geometry in [Cu(Me-salabza)] and [Ni(salabza)] complexes. The cyclic voltammetric studies of these complexes in dichloromethane indicate the electronic effects of the methyl groups on redox potential. 相似文献
3.
Back Cover: New Polydentate Trimethylsilyl Chalcogenide Reagents for the Assembly of Polyferrocenyl Architectures (Chem. Eur. J. 23/2014) 下载免费PDF全文
4.
New Polydentate Trimethylsilyl Chalcogenide Reagents for the Assembly of Polyferrocenyl Architectures 下载免费PDF全文
Mahmood Azizpoor Fard Bahareh Khalili Najafabadi Mahdi Hesari Prof. Dr. Mark S. Workentin Prof. Dr. John F. Corrigan 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(23):7037-7047
A series of polychalcogenotrimethylsilane complexes Ar(CH2ESiMe3)n, (Ar=aryl; E=S, Se; n=2, 3, and 4) can be prepared from the corresponding polyorganobromide and M[ESiMe3] (M=Na, Li). These represent the first examples of the incorporation of such a large number of reactive ?ESiMe3 moieties onto an organic molecular framework. They are shown to be convenient reagents for the preparation of the polyferrocenylseleno‐ and thioesters from ferrocenoyl chloride. The synthesis, structures, and spectroscopic properties of the new silyl chalcogen complexes 1,4‐(Me3SiECH2)2(C6Me4) (E=S, 1 ; E=Se, 2 ), 1,3,5‐(Me3SiECH2)3(C6Me3) (E=S, 3 ; E=Se, 4 ) and 1,2,4,5‐(Me3SiECH2)4(C6H2) (E=S, 5 ; E=Se, 6 ) and the polyferrocenyl chalcogenoesters [1,4‐{FcC(O)ECH2}2(C6Me4)] (E=S, 7 ; E=Se, 8 ), [1,3,5‐{FcC(O)ECH2}3(C6Me3)] (E=S, 9 ; E=Se, 10 ) and [1,2,4,5‐{FcC(O)ECH2}4(C6H2)] (E=S, 11 illustrated; E=Se, 12 ) are reported. The new polysilylated reagents and polyferrocenyl chalcogenoesters have been characterized by multinuclear NMR spectroscopy (1H, 13C, 77Se), electrospray ionization mass spectrometry and, for complexes 1 , 2 , 3 , 4 , 7 , 8 , and 11 , single‐crystal X‐ray diffraction. The cyclic voltammograms of complexes 7 – 11 are presented. 相似文献
5.
The solution of a screw dislocation under time-harmonic condition is obtained in an infinite isotropic plane by means of the Fourier transform method. The stress components reveal the familiar Cauchy singularity at the location of dislocation. The solution is employed to derive integral equations for a plane weakened by cracks and cavities. Cavities are considered as closed curved cracks without singularity. Several examples are solved and the stress intensity factor of cracks and hoop stress on cavities are obtained. 相似文献
6.
A Functionalized Ag2S Molecular Architecture: Facile Assembly of the Atomically Precise Ferrocene‐Decorated Nanocluster [Ag74S19(dppp)6(fc(C{O}OCH2CH2S)2)18] 下载免费PDF全文
Yiyi Liu Bahareh Khalili Najafabadi Mahmood Azizpoor Fard Prof. Dr. John F. Corrigan 《Angewandte Chemie (International ed. in English)》2015,54(16):4832-4835
A ferrocene‐based dithiol 1,1′‐[fc(C{O}OCH2CH2SH)2] has been prepared and treated with a AgI salt to form the stable dithiolate compound [fc(C{O}OCH2CH2SAg)2]n (fc=[Fe(η5‐C5H4)2]). This is used as a reagent for the preparation of the nanocluster [Ag74S19(dppp)6(fc(C{O}OCH2CH2S)2)18] which was obtained in good yield (dppp=1,3‐bis(diphenylphosphino)propane). 相似文献
7.
Amir T. Payandeh Najafabadi Maryam Omidi Najafabadi Mohammad Reza Farid-Rohani 《International Journal of Mathematical Education in Science & Technology》2013,44(4):490-500
In Iran, high school graduates enter university after taking a very difficult entrance exam called the Konkoor. Therefore, only the top-performing students are admitted by universities to continue their bachelor's education in statistics. Surprisingly, statistically, most of such students fall into the following categories: (1) do not succeed in their education despite their excellent performance on the Konkoor and in high school; (2) graduate with a grade point average (GPA) that is considerably lower than their high school GPA; (3) continue their master's education in majors other than statistics and (4) try to find jobs unrelated to statistics. This article employs the well-known and powerful statistical technique, the Bayesian structural equation modelling (SEM), to study the academic success of recent graduates who have studied statistics at Shahid Beheshti University in Iran. This research: (i) considered academic success as a latent variable, which was measured by GPA and other academic success (see below) of students in the target population; (ii) employed the Bayesian SEM, which works properly for small sample sizes and ordinal variables; (iii), which is taken from the literature, developed five main factors that affected academic success and (iv) considered several standard psychological tests and measured characteristics such as ‘self-esteem’ and ‘anxiety’. We then study the impact of such factors on the academic success of the target population. Six factors that positively impact student academic success were identified in the following order of relative impact (from greatest to least): ‘Teaching–Evaluation’, ‘Learner’, ‘Environment’, ‘Family’, ‘Curriculum’ and ‘Teaching Knowledge’. Particularly, influential variables within each factor have also been noted. 相似文献
8.
S. M. Etesami M. Khatiri Yanehsari M. Mohammadi?Najafabadi 《International Journal of Theoretical Physics》2012,51(12):3694-3700
In this letter, we investigate the contributions which W boson helicity fractions in top quark decay receive from a two-Higgs doublet model, a top-color assisted technicolor (TC2) and the noncommutative extension of the Standard Model. It is shown that the deviations coming from these models are much less than the experimental sensitivity in measurement of the helicity fractions. 相似文献
9.
Reza Izadi Najafabadi Mohammad Reza Housaindokht Mohammad Sadegh Sadeghi Googheri Mohsen Sargolzaei Mohammad Izadyar 《International journal of quantum chemistry》2012,112(14):2675-2680
In this study we have calculated the acidity constant (pKa) of imidazole ring in Histidine‐Hydrophobic amino acid dipeptides using the quantum chemistry and continuum solvation methods. Density functional theory calculations with the large basis sets are used to determine the Gibbs free energy of deprotonate in the gas and liquid phases. Based on our results ΔGS values are located between ?69.38 and ?18.82 kcal mol?1 which are related to His+–Gly and His forms, respectively. pKa of the dipeptides in the aqueous phase was obtained from the calculated gas‐phase and solvation free energies through a thermodynamic cycle and the solvation model chemistry of Martin Karplus et al. Solvation effects are treated using a self‐consistent reaction field formalism involving polarized continuum models. According to our calculations pKa values are between 5.50 and 8.19 that are belong to His+–ILe and His+–Ala forms, respectively. Natural bond orbital analysis of dipeptides reveals that the electron delocalization in imidazole ring is the most effective factor in determination of acidity order for these compounds. Structural analysis confirmed that the orientation of carbonyl group with respect to imidazole ring is an effective factor in imidazole ring stability. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
10.
We study the one-loop contribution of the effective flavor changing neutral couplings (FCNC) tcZ on the charm quark electric dipole moment. Using the known limits on the top and charm quarks electric dipole moments, we place limits on these FCNC anomalous couplings. 相似文献