| 1. |
- Ahuja, Rajeev, et al.
(författare)
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Relativity and the lead–acid battery
- 2011
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 106:1, s. 018301-
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Tidskriftsartikel (refereegranskat)abstract
- The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at nonrelativistic, scalar-relativistic, and fully relativistic levels, and using several exchange-correlation potentials. The average calculated standard voltage is 2.13 V, compared with the experimental value of 2.11 V. All calculations agree in that 1.7-1.8 V of this standard voltage arise from relativistic effects, mainly from PbO2 but also from PbSO4.
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| 2. |
- Arapan, Sergiu, et al.
(författare)
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High-pressure phase transformations in carbonates
- 2010
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 82:18, s. 184115-
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Tidskriftsartikel (refereegranskat)abstract
- High-pressure phase transitions sequences in CaCO3, SrCO3, and BaCO3 are studied by first-principle electronic structure calculations. Each of the carbonates undergoes the aragonite to postaragonite phase transition with pressure in agreement with the experimental observation of Ono et al. However, the postaragonite to post-postaragonite phase transition, predicted by Oganov et al. and later observed in CaCO3, is unlikely to occur in SrCO3 and BaCO3. Hence, the concept that isostructural compounds will exhibit the same type of pressure-induced phase transitions has limitations. A change of the hybridization of the carbon atom from sp(2) to sp(3) within the Pmcn phase occurs in each of compounds, thus the carbonates are likely to transform at very high pressure to structures with tetrahedral CO4-4 carbonate group.
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| 3. |
- Araujo, C. Moysés, et al.
(författare)
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Room temperature ferromagnetism in pristine MgO thin films
- 2010
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 96:23
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Tidskriftsartikel (refereegranskat)abstract
- Robust ferromagnetic ordering at, and well above room temperature is observed in pure transparent MgO thin films (<170 nm thick) deposited by three different techniques. Careful study of the wide scan x-ray photoelectron spectroscopy rule out the possible presence of any magnetic contaminants. In the magnetron sputtered films, we observe magnetic phase transitions as a function of film thickness. The maximum saturation magnetization of 5.7 emu/cm(3) is measured on a 170 nm thick film. The films above 500 nm are found to be diamagnetic. Ab initio calculations suggest that the ferromagnetism is mediated by cation vacancies.
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| 4. |
- Blomqvist, Andreas, et al.
(författare)
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Hydrogen as promoter and inhibitor of superionicity : A case study on Li-N-H systems
- 2010
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 82:2, s. 024304-
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Tidskriftsartikel (refereegranskat)abstract
- Materials which possess a high lithium ion conductivity are very attractive for battery and fuel cell applications. Hydrogenation of the fast-ion conductor lithium nitride (Li3N) leads to the formation of lithium imide (Li2NH) and subsequently of lithium amide (LiNH2). Using ab initio molecular dynamics simulations, we carried out a comparative study of the Li diffusion in these three systems. The results demonstrate that hydrogen can work as both promoter and inhibitor of Li mobility, with the lowest transition temperature to the superionic state occurring in Li2NH. Furthermore, we show that the creation of Li vacancies strongly affects Li diffusion in Li3N, but not so in Li2NH. Finally, we explain our findings with the help of a simple model.
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| 5. |
- Blomqvist, Andreas
(författare)
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Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
- 2010
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. The self-trapping state is shown to highly influence hydrogen diffusion in the classical over-barrier jump temperature region. Li diffusion in Li-N-H systems is investigated. The diffusion in Li3N is shown to be controlled by the concentration of vacancies. Exchanging one Li for H (Li2NH), gives a system where the diffusion no longer is dependent on the concentrations of vacancies, but instead on N-H rotations. Furthermore, exchanging another Li for H (LiNH2), results in a blockade of Li diffusion. For high-surface area hydrogen storage materials, metal organic frameworks and covalent organic frameworks, the hydrogen adsorption is studied. In metal organic frameworks, a Li-decoration is also suggested as a way to increase the hydrogen adsorption energy. In NaAlH4 doped with transition metals (TM), the hypothesis of TM-Al intermetallic alloys as the main catalytic species is supported. The source of the catalytic effect of carbon nanostructures on hydrogen desorption from NaAlH4 is shown to be the high electronegativity of the carbon nanostructures. A space-group optimized ab initio random structure search method is used to find a new ground state structure for BeC2 and MgC2. The fast change between the amorphous and the crystalline phase of GeSbTe phase-change materials is suggested to be due to the close resemblance between the local amorphous structure and the crystalline structure. Finally, we show that more than 80% of the voltage in the lead acid battery is due to relativistic effects.
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| 6. |
- Blomqvist, Andreas, et al.
(författare)
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Significance of self-trapping on hydrogen diffusion
- 2010
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 105:18, s. 185901-
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Tidskriftsartikel (refereegranskat)abstract
- The diffusion rate of hydrogen in Nb was calculated using ab initio molecular dynamics simulations. At low temperatures the hydrogen is strongly trapped in a local strain field which is caused by the elastic response of the lattice. At elevated temperatures, the residence time (τ) of hydrogen in an interstitial site is not sufficient for fully developing the local strain field. This unbinding of the interstitial hydrogen and the strain field increases the hopping rate (1/τ) at elevated temperatures (>400 K). These results call for a revision of the conceptual framework of diffusion of hydrogen in transition metals at elevated temperatures.
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| 7. |
- Blomqvist, A., et al.
(författare)
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Understanding the catalytic effects of H(2)S on CVD-growth of alpha-alumina : Thermodynamic gas-phase simulations and density functional theory
- 2011
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Ingår i: Surface & Coatings Technology. - : Elsevier BV. - 0257-8972 .- 1879-3347. ; 206:7, s. 1771-1779
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Tidskriftsartikel (refereegranskat)abstract
- The catalytic effect of H(2)S on the AlCl(3)/H(2)/CO(2)/HCl chemical vapor deposition (CVD) process has been investigated on an atomistic scale. We apply a combined approach with thermodynamic modeling and density functional theory and show that H(2)S acts as mediator for the oxygenation of the AI-surface which will in turn increase the growth rate of Al(2)O(3). Furthermore we suggest surface terminations for the three investigated surfaces. The oxygen surface is found to be hydrogenated, in agreement with a number of previous works. The aluminum surfaces are Cl-terminated in the studied CVD-process. Furthermore, we find that the AlClO molecule is a reactive transition state molecule which interacts strongly with the aluminum and oxygen surfaces.
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| 8. |
- Blomqvist, A., et al.
(författare)
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Understanding the catalytic effects of H2S on CVD-growth of α-alumina : Thermodynamic gas-phase simulations and density functional theory
- 2011
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Ingår i: Proceedings of the 38th International Conference on Metallurgical Coatings and Thin Films (ICMCTF) — ICMCTF 2011. - : Elsevier BV. ; 206:7, s. 1771-1779
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Konferensbidrag (refereegranskat)abstract
- The catalytic effect of H2S on the AlCl3/H2/CO2/HCl chemical vapor deposition (CVD) process has been investigated on an atomistic scale. We apply a combined approach with thermodynamic modeling and density functional theory and show that H2S acts as mediator for the oxygenation of the Al-surface which will in turn increase the growth rate of Al2O3. Furthermore we suggest surface terminations for the three investigated surfaces. The oxygen surface is found to be hydrogenated, in agreement with a number of previous works. The aluminum surfaces are Cl-terminated in the studied CVD-process. Furthermore, we find that the AlClO molecule is a reactive transition state molecule which interacts strongly with the aluminum and oxygen surfaces.
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| 9. |
- Fang, Mei, 1984-
(författare)
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3D Magnetic Photonic Crystals : Synthesis and Characterization
- 2010
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This thesis presents the synthesis methods and the characterizations of magnetic Fe3O4 nanoparticles, silica spheres with Fe3O4 nanoparticles embedded, and three dimensional magnetic photonic crystals (MPCs) prepared from the spheres. The structure, material composition, magnetic and optical properties, photonic band gaps (PBGs), as well as how these properties depend on the concentration of the magnetic nanoparticles, are investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), vibrating sample magnetometer (VSM), superconducting quantum interference device (SQUID), Faraday rotation (FR) and optical spectrophotometers. Well-organized, face center cubic (fcc)-structured, super-paramagnetic 3D MPCs have been obtained and their PBGs are investigated through optical spectra. Fe3O4 nanoparticles are synthesized by standard co-precipitation method and a rapid mixing co-precipitation method with particle size varied from 6.6 nm to 15.0 nm at different synthesis temperature (0°C ~ 100°C). The obtained Fe3O4 nanoparticles, which show crystalline structure with superparamagnetic property, are embedded into silica spheres prepared at room temperature through a sol-gel method using the hydrolysis of tetraethyl orthosilicate (TEOS) in a base solution with different concentrations. By controlling the synthesis conditions (e.g., chemicals, the ratio of chemicals and stirring time), different size of MPC spheres in range of 75 nm to 680 nm has been obtained in a narrow distribution. The sphere suspensions in ethanol are dropped on glass substrate in the permanent magnetic field to achieve well organized 3D MPCs with (111) triangular close packed crystal plane of fcc structure parallel to the surface of substrate. From the transmission & forward scattering spectra (TF), five PBGs have been distinguished for these MPCs and they are defined as 1st, 2nd, 3rd, 4th and 5th PBGs according to the order of peaks that appear in mathematic fitting analysis. The positions (peak wavelengths) of PBGs show sphere size dependence: with the increase of the sphere size, they increase linearly. Comparing with pure SiO2 PCs at certain sphere size, the positions of PBGs for MPCs containing moderate Fe3O4 conc. (4.3 wt. %) are at longer wavelengths. On increasing the Fe3O4 conc., however, the PBGs shift back to shorter wavelength. The PBGs shift to longer or shorter wavelength is due to the combined effect of refractive index n increasing, as well as the increase of refractive index difference Δn, which are caused by the embedded Fe3O4 nanoparticles. The transmission spectra (T) with varied incidence angle of p- and s- polarized light are studied, obtaining angular dependent and polarization sensitive PBGs. It is found that with the increase of the incidence angle, the 1st PBGs shift to shorter wavelength while the 3rd ones shift to longer wavelength. High Fe3O4 conc. MPCs (6.4 wt. %) show enhancement of this angular dependence. It is also found that the PBGs show dependence on the polarize direction of incident light. Normally, at a certain incidence angle the PBGs sift more for p- polarized incident light than for s-polarized light with respect to normal incidence. This polarized dependence can also be enhanced for high Fe3O4 conc. MPCs. With a high concentration of Fe3O4 nanoparticles, the polarization sensitivity of p- and s- increased. These PBG properties indicate applications of 3D MPCs as functional optical materials, coatings, wavelength and polarization fibers for fiber optical communications devices and dielectric sensors of magnetic field, etc..
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| 10. |
- He, Yuhui, et al.
(författare)
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Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes
- 2010
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Ingår i: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 97:4, s. 043701-
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Tidskriftsartikel (refereegranskat)abstract
- We propose an approach for nanopore-based DNA sequencing using characteristic transverse differential conductance. Molecular dynamics and electron transport simulations show that the transverse differential conductance during the translocation of DNA through the nanopore is distinguishable enough for the detection of the base sequence and can withstand electrical noise caused by DNA structure fluctuation. Our findings demonstrate several advantages of the transverse conductance approach, which may lead to important applications in rapid genome sequencing. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3467194]
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