• First-principles investigation of structural and electronic properties of pure bismuth tungstateFirst-principles investigation of structural and electronic properties of pure bismuth tungstate

    Abstract. We investigated the crystal structure and electronic properties of Bismuth tungstate Bi2WO6 by first-principles calculation based on the Density Functional Theory. The calculated electronic density of states confirmed that Bi2WO6 possess the semiconducting properties with the band gap of 2.198 eV. The contribution of each atomic orbita...

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  • A study of the (ZrO2)n (n = 1 ÷ 11) clusters by density functional theoryA study of the (ZrO2)n (n = 1 ÷ 11) clusters by density functional theory

    Abstract. To reveal the origin of the (ZrO2)n (n = 1 ÷ 11) cluster stability and to study the structural trends in the zirconium oxide neutral cluster distribution, (ZrO2)n clusters have been constructed and calculated employing Density Functional Theory (DFT). In this work, we calculate the formation energy, electronic structures, stabilities a...

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  • Elastic deformation of alloy AuSi with FCC structure under pressureElastic deformation of alloy AuSi with FCC structure under pressure

    1. Introduction There are many theoretical and experimental works on thermodynamic and elastic properties of metals and interstitial alloys [1-27], for examples the theory of interstitial alloys [1, 2], the calculations from first principles, the many-body potentials, the molecular dynamics for defects in metals, alloys and solid solutions [3-5], t...

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  • Self-assembly of hard sphere droplet-colloid mixture into quasicrystalSelf-assembly of hard sphere droplet-colloid mixture into quasicrystal

    Abstract. In this work, we investigate the phase diagram of a single-component system of colloidal particles and a binary mixture of hard-core droplets and colloids using means of molecular dynamics. For the former case, we found a variety of different crystal phases, in a good agreement with these observed in the simulation work (Engel et al, N...

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  • Nvestigation of thermodynamic and mechanical properties of AlyGa1-YAs/GaAs systems by statistical moment methodNvestigation of thermodynamic and mechanical properties of AlyGa1-YAs/GaAs systems by statistical moment method

    Abstract. In this paper, the moment method in statistical dynamics (SMM) is used to study the thermodynamic quantities of AlyGa1-yAs/GaAs systems taking into account the anharmonicity effects of lattice vibrations. The nearest neighbor distance, lattice parameter, isothermal bulk modulus, specific heats at the constant volume and pressure of Aly...

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  • The effect of residual la on crystal structure and magnetic properties of La1+Fe11.05Si1.95 compoundsThe effect of residual la on crystal structure and magnetic properties of La1+Fe11.05Si1.95 compounds

    Abstract: In this paper, we present the results of the study of the effect of residual La on crystal structure, magnetic properties of La1+Fe11.05Si1.95 ( = 0.00; 0.03; 0.06 and 0.09) compounds. The analysis of X-ray diffractions showed that when the La content increases to 9%, the structure still remains cubic in a typical NaZn13 arrangement ...

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  • Absorption of isopropanol on surface of defect siliceneAbsorption of isopropanol on surface of defect silicene

    Abstract: In this work, we investigate the defect structure of silicene with a vancacy and the adsorption mechanism of isopropanol on the surface of defected silicene by employing the Density Functional Theory method. The adsorption profile was determined based on the van der Waals functional optPBE-vdW, and the charge transfer between isopropan...

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  • A comparative study on two different methods for calculating gravity effect of an uneven layer: Application to computation of bouguer gravity anomaly in the east Vietnam sea and adjacent areasA comparative study on two different methods for calculating gravity effect of an uneven layer: Application to computation of bouguer gravity anomaly in the east Vietnam sea and adjacent areas

    Abstract: Calculation of gravity anomaly caused by an uneven layer is essential for quantitative interpretation. By comparing calculated anomalies with observed anomalies, we may infer some parameters of subsurface structures. There are many different methods for computing gravity effect of an uneven layer. This paper presents a comparative stud...

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  • Nano titanium dioxide coated on multi-wall carbon nanotubes for photocatalytic applicationNano titanium dioxide coated on multi-wall carbon nanotubes for photocatalytic application

    Abstract. Titanium dioxide (TiO2) coated on multi-walled carbon nanotubes (CNTs) was synthesized with CNTs and TiO2 using the grinded method. The XRS spectra include that of the obtained single-phase anatase sample. The UV-Vis diffuse reflectance spectra show that the composite material can absorb at a higher wavelength and the absorption covers...

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  • Pressure-dependent structural heterogeneity in calcium silicate glassPressure-dependent structural heterogeneity in calcium silicate glass

    Abstract. This work presents a molecular dynamics simulation (MDS) of CaSiO3 glass using Born–Mayer–Huggins potentials. The structural organization and structural phase transition under compression as well as network structure of CaSiO3 are clarified through analysis and visualization of molecular dynamics simulation data. The short-range order ...

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