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  • 1
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 74 (1993), S. 1929-1932 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Fe/Au multilayers were prepared by alternative vapor deposition. The periodicity, thickness, chemical composition, microstructure, and the magnetic moment of the films were determined and measured by various methods. The magnetic moment per Fe atom in Fe/Au multilayers was considerably enhanced when the Fe layer thickness was thinner than 8 nm and it was up to 2.59 μB, i.e., about 1.2 times of that of bulk Fe, at an Fe layer thickness of 4.5 nm. The experimental results also revealed that as the thickness of the Fe layer decreased, there was an increasing tendency towards perpendicular magnetization in the Fe/Au multilayers. The possible mechanism responsible for the modification of magnetic properties is also discussed.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 73 (1993), S. 1702-1710 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The amorphization of Ni-Nb multilayered alloy films by xenon ion irradiation at room temperature and by high-temperature solid-state reaction was studied. The composition range favoring amorphization was carefully determined to be 20–85 at. % Ni by energy-dispersive spectroscopy attached to the transmission electron microscope. A new metastable crystalline phase (MX) of hexagonal structure was formed in Ni75Nb25 and Ni70Nb30 multilayered films. Interestingly, in the Ni75Nb25 multilayered films, with increasing mixing dose an amorphous phase was first formed and then the MX-phase was observed, while in the Ni70Nb30 multilayered films the MX phase was formed at relatively low doses and turned amorphous upon further mixing or 400 °C annealing for 2 h. Besides, annealing of the as-deposited Ni70Nb30 multilayered films at 300 °C for half an hour also resulted in the formation of the MX phase. The thermal stability of the ion-mixed amorphous alloys was also studied by subsequent annealing. To give semiquantitative interpretation to all the above observations, the Gibbs free-energy diagram of the system, in which especially the free-energy curve of the MX phase is added, was constructed on the basis of the model of Nissen et al. [CALPHAD 7, 51 (1981)] and the method proposed by Alonso and Simozar [Solid State Commun. 46, 765 (1983)]. The explanation based on this diagram is in good agreement with our experimental results.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 69 (1991), S. 7342-7344 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Thin films of ferromagnetic metals, i.e., bcc Fe, hcp Co, and fcc Ni, were subjected to 50-keV carbon ion implantation at room temperature. At the dose of 2.5×1017 ions/cm2, the formation of hexagonal Fe3C and Ni3C phases was confirmed by transmission electron microscopy selected area electron diffraction patterns; and more interestingly a similar pattern for Co was also observed for the first time. The phase was identified as hexagonal Co3C with a=2.685 A(ring) and c=4.335 A(ring) based on the spacings and intensities of the diffraction rings. The carbide formation was also confirmed by Auger electron spectra. The stoichiometry of the hexagonal structure may be extended in the range of Co3–2C as estimated from the experiments performed up to the dose of 9×1017 ions/cm2.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5889-5897 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reduced multiplication scheme of the Rys quadrature is presented. The method is based on new ways in which the Rys quadrature can be developed if it is implemented together with the transfer equation applied to the contracted integrals. In parallel to the new scheme of the Rys quadrature improvements are suggested to the auxiliary function based algorithms. The two new methods have very favorable theoretical floating point operation (FLOP) counts as compared to other methods. It is noted that the only significant difference in performance of the two new methods is due to the vectorizability of the presented algorithms. In order to exhibit this, both methods were implemented in the integral program seward. Timings are presented for comparisons with other implemenations. Finally, it is demonstrated how the transfer equation in connection with the use of spherical harmonic Gaussians offers a very attractive path to compute the two-electron integrals of such basis functions. It is demonstrated both theoretically and with actual performance that the use of spherical harmonic Gaussians offers a clear advantage over the traditional evaluation of the two-electron integrals in the Cartesian Gaussian basis.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4356-4368 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The quadrupole moment of acetylene has been studied at the multiconfiguration self-consistent field (MCSCF) and multireference single and double configuration interaction (MRSDCI) level of theory. At the MCSCF level the π-CI complete active space SCF (CASSCF) and the valence-CI CASSCF were employed. The subsequent MRSDCI calculations were continued until the reference space included all configuration state functions (CSFs) of the MCSCF wave function with a coefficient larger than 0.01 [MRSDCI(0.01)]. The higher level basis sets in this study were all based on van Duijneveldt's C(13s 8p) and H(6s) and extensions of that basis set. The study shows in a consistent way that both the one- and n-particle spaces are saturated at the highest level of theory. The study has revealed that in addition to the well known increase of the quadrupole moment due to the inclusion of polarizing functions in the basis (typically 0.20 a.u.), the inclusion of electronic correlation in the model wave function as well as vibrational corrections will decrease the quadrupole moment significantly more, −0.66, −0.49, and −0.36 a.u., for the correlation correction and zero-point correction for HCCH and DCCD, respectively. The most accurate computations predict the quadrupole moment of HCCH, including zero-point correction, to be 4.29±0.12 a.u., which discriminates the experimental estimates of 4.03±0.30, 4.28±0.30, and 4.57±0.30 a.u. (the first being the favored value). The quadrupole moment of DCCD is computed to 4.42±0.10 a.u. In the study it was observed that in contradiction to previous experiences the use of the model equilibrium geometries rather than the experimental geometry gives a smoother convergence as the level of theory is increased. The effects of basis set quality and electron correlation on the quadrupole moment are studied in detail. These effects are analyzed with reference to the redistribution of the electronic charge.
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Single configuration self-consistent field (SCF) calculations near the Hartree–Fock limit, and singles and doubles configuration-interaction (CI)(SDCI) calculations from this single SCF configuration have been performed for the ground and selected excited states of the molecules B2+, B2, C2+, C2, N2+, N2, O2+, O2, F2+, F2, CN, CN−, CP, CS, PN, SiC, SiC−, SiN, SiN−, SiO, and SiP. Potential energy curves, with Davidson corrections, have been obtained around equilibrium separations. Equilibrium bond lengths, vibrational energies, ionization potentials, and dissociation energies are reported.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 76 (1994), S. 3351-3356 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: In the Ni-Mo system, amorphous alloys and three metastable crystalline (MX) phases, i.e., an hcp (hcp-I), an enlarged hcp (hcp-II), and a fcc phase, were synthesized by solid-state reaction in the Ni-rich multilayers. An interesting point is that with increasing the annealing temperature, the hcp-I phase was formed first in the Ni67Mo33 film and then turned amorphous, while in the Ni75Mo25 film, the amorphous phase was formed first and then changed into the hcp-I phase. The compositions of three MX phases were determined experimentally. A free-energy diagram of the Ni-Mo system was established by calculating the free energies of the amorphous phase and the three MX phases, as well as those of the solid solutions and the related compounds on the basis of the model of Niessen et al. [CALPHAD 7, 51 (1981)] and Alonso's method [Solid State Commun. 46, 765 (1983)]. The calculated free-energy diagram can give relevant interpretation to the observed phase formation behaviors.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 4948-4952 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Two metastable crystalline phases, i.e., hcp and fcc, were formed in Nb-rich Nb-Fe, Nb-Co, and Nb-Ni multilayered films by room temperature 200 keV xenon ion mixing. The experimental results revealed that the formation sequence was first hcp and then fcc through an abnormal two-step phase transition of bcc→hcp→fcc. To give insight into the phase formation, Gibbs free-energy diagrams of the systems were constructed by the calculation method proposed by Alonso, Gallego, and Somozar [Nuovo Cimento, 12, 587 (1990)]. Besides, steady-state thermal annealing experiments of the corresponding as-deposited multilayers were conducted and the results confirmed the existence as well as the energetic sequence of the hcp and fcc phases predicted by the calculated free-energy diagram. Concerning the growth kinetics of the two metastable crystalline phases, the two-step phase transition was determined to be a shearing plus sliding mechanism.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 3847-3854 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: High-current Fe ion implantation technique was employed to synthesize Fe-silicide layers on Si wafers, using a newly constructed metal vapor vacuum arc ion source. The Fe ions were extracted at a voltage of 40 kV with a varying ion current density from 65 to 152 μA/cm2 and a nominal ion dose varied from 3×1017 to 3×1018 Fe/cm2. At a fixed nominal dose of 4×1017 Fe/cm2, a semiconducting β-FeSi2 layer gradually grew on Si with increasing ion current density and a qualified β-FeSi2 layer with a relative sharp interface was obtained, when the ion current densities exceeded 115 μA/cm2. While implanting at a fixed ion current density of 152 μA/cm2 with varying ion dose, the β-FeSi2 phase began to form first at a nominal dose of 3×1017 Fe/cm2, and eventually transformed into a metallic α-FeSi2 phase when the nominal dose reached 3×1018 Fe/cm2. Further information of the formation of Fe disilicides was obtained by comparing the postannealing results of some of the implanted wafers with those observed immediately after implantation. The formation mechanism of the Fe disilicides is discussed in terms of the beam heating effect, which in turn resulted in a simultaneous thermal annealing during Fe ion implantation.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 1832-1834 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: This work reports the temperature dependence of electronic conduction in thin nitrided oxides for temperatures ranging from 298 to 423 K. It was found that the conduction currents in the nitrided oxides have different temperature dependencies from those of conventional thermal oxides. At low electric fields (∼6 MV/cm), the temperature dependencies of the nitrided oxides can be divided into two segments which are attributed to the shallow trap-assisted conduction for temperature less than 400 K and Poole–Frenkel or thermionic emission for temperatures greater than 400 K, whereas the temperature dependence of thermal oxide is governed by exp(−0.143/kT) for the entire temperature range of this study. At high electric fields (∼12 MV/cm), the conduction current of nitrided oxides is mainly governed by Fowler–Nordheim tunneling for temperatures less than 340 K. In studying the temperature dependencies of the electronic trapping in nitrided oxides, we found that the density of trapped charge decreases as large as 27.8% for temperatures rising from 298 to 423 K. It indicates that the density of traps at energy levels less than 0.036 eV (measured from the conduction band of the nitrided oxide) is significantly larger than that of thermal oxides.
    Type of Medium: Electronic Resource
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