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1.
《Calphad》2015
The total energies of Laves phases in the Cr–Nb and Zr–Cr systems have been calculated by the pseudo-potential VASP code with a full relaxation of all structural parameters. The special quasirandom structures (SQSs) have been constructed and their total energies have been calculated by the VASP code to predict the enthalpies of mixing for bcc and hcp solid solution phases. The phonon calculations for the C14 and C15 Laves phases have been performed to analyze the phase stability at elevated temperatures. The experimental study on the Zr–Cr system has been carried out at different temperatures to determine the phase boundaries. Based on these results, thermodynamic models of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr systems have been developed in this work by using the CALPHAD approach. 相似文献
2.
Energy bands, effective mass of carriers, absolute band edge positions and optical properties of tetragonal AgInS2 were calculated using a first-principles approach with the exchange correlation described by B3LYP hybrid functional. The results indicate that tetragonal AgInS2 has a direct band gap of 1.93 eV, which reproduce well experimental value. Calculated effective masses of electrons and holes are both small which are beneficial to separation and migration of electron and hole pairs. This implies that AgInS2 has good photocatalytic performance. The calculated optical characteristics indicate that AgInS2 has a slight anisotropy for both the real and imaginary parts of the dielectric function and exhibits large optical absorption in the visible light region. Furthermore, the calculated band edge positions in (100), (010) and (001) surfaces indicate that tetragonal AgInS2 is beneficial to the reduction and oxidation of water to hydrogen and oxygen under visible light irradiation. 相似文献
3.
《Intermetallics》2015
The site preferences of co-alloying elements (Mo–Ta, Mo–Re, Mo–Cr) in Ni3Al are studied using first-principles calculations, and the effects of these alloying elements on the elastic properties of Ni3Al are evaluated by elastic property calculations. The results show that the Mo–Ta, Mo–Re and Mo–Cr atom pairs all prefer Al–Al sites and the spatial neighbor relation of substitution sites almost has no influence on the site preference results. Furthermore, the Young's modulus of Ni3Al increases much higher by substituting Al–Al sites with co-alloying atoms, among which Mo–Re has the best strengthening effect. The enhanced chemical bondings between alloying atoms and their neighbor host atoms are considered to be the main strengthening mechanism of the alloying elements in Ni3Al. 相似文献
4.
门式脚手架在已建高层建筑外装修中的应用 总被引:1,自引:0,他引:1
介绍门式脚手架在已建高层建筑外排栅中的整体搭设和应用实例。 相似文献
5.
Gradient-corrected density functional theory was used to investigate the adsorption of H2S on Pd(1 1 1) surface. Molecular adsorption was found to be stable with H2S binding preferentially at top sites. In addition, the adsorption of other S moieties (SH and S) was investigated. SH and S were found to be preferentially bind at the bridge and fcc sites, respectively. The reaction pathways and energy profiles for H2S decomposition giving rise to adsorbed S and H were determined. Both H2S(ad) → SH(ad) + H(ad) and SH(ad) → S(ad) + H(ad) reactions were found to have low barriers and high exothermicities. This reveals that the decomposition of H2S on Pd(1 1 1) surface is a facile process. 相似文献
6.
E. P. M. Leiva C. Vázquez M. I. Rojas M. M. Mariscal 《Journal of Applied Electrochemistry》2008,38(8):1065-1073
In this work, the structural and energetic properties of two typical catalytic surfaces, Na/Pt(111) and O/Pt(111), are studied
by means of quantum mechanical calculations and Monte Carlo Grand Canonical simulations. The simulations were performed with
electrostatic potentials at different truncation schemes. In order to elucidate the modification of catalyst surfaces produced
by the backspillover of ionic species onto Pt(111), the electrostatic field at the interface due to the electric double layer
was also analyzed. 相似文献
7.
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9.
BASKES M. I. 《金属学报(英文版)》1995,(Z1)
ATOMISTICSIMULATIONSFORNi/AlINTERMETALLICSBASKESM.I.(SandiaNationalLaboratories,Livermore,Califormia)Abstract:AlargenumberofE... 相似文献
10.
A statistical-thermodynamic model for binary nonstoichiometric A5B3 with D81-structure has been established on the basis of the grand canonical ensemble. In the model the average chemical potentials according to the composition and a new extra equation as a boundary condition are proposed for more accuracy and free experimental data calculations. The model can be used in any A5B3 type compounds with D81 structure. The establishment method of the statistical-thermodynamic model can be extended to other complicated structures. We apply the statistical-thermodynamic model to α-Nb5Si3 and the parameters used in the model are obtained from the first-principles' calculations. From these parameters the expression for the point defect concentrations as a function of compositions and temperatures is obtained by numeral calculations. The constitutional defects and thermal defects in α-Nb5Si3 are discussed. 相似文献