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| 2. |
- Araujo, Carlos Moyses, et al.
(author)
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Role of titanium in hydrogen desorption in crystalline sodium alanate
- 2005
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In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 86:25
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Journal article (peer-reviewed)abstract
- The role of Ti in improving the thermodynamics of hydrogen desorption in crystalline sodium alanate (NaAlH4) has been investigated by using the density functional theory. The total energy calculations reveal that Ti prefers to occupy the Na site over that of the Al site when the atomic energies are used as the reference. However, the use of the cohesive energies of Al, Na, and Ti leads to the Al site being the least unfavourable site. Irrespective of whether Ti occupies the Na or the Al site, the energy necessary to remove a hydrogen atom from Ti substituted sodium alanate is significantly lowered from that of the pure alanate. The understanding gained here may help in designing hydrogen storage materials suitable for industrial applications.
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| 3. |
- Marqués, M., et al.
(author)
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Pressure effects on the structure and vibrations of β- and γ-C3N4
- 2004
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 70:10, s. 104114-
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Journal article (peer-reviewed)abstract
- We present the results of an investigation on the pressure behavior of structural, bonding and vibrational properties of β- and γ-C3N4 phases. Emphasis is focused on the trends of the calculated properties along the A3N4 (A: C, Si, Ge) family. Geometry optimizations and electronic structure calculations are carried out in the framework of the local density functional theory using a planewave-pseudopotential scheme. The equilibrium cell geometry, the isothermal bulk modulus and its pressure derivatives have been evaluated for the two phases in a pressure range up to 400 GPa. The Bader’s Atoms in Molecules formalism is applied to characterize the chemical bonding and the atomic contributions to the bulk compressibility in β- and γ-A3N4 crystals. The calculated stability diagram reveals the occurrence of a hypothetical β-C3N4→γ-C3N4 phase transition around 370 GPa. Γ-point harmonic vibrational modes are computed at selected pressures within the density functional perturbation theory approach. In agreement with recent theoretical calculations, the comparison of the computed Raman vibrational frequencies with experimental estimations for β-C3N4 raises doubts on a previously reported synthesis of this structure. Pressure effects on the vibrational frequencies inform of a reduction of the P63∕m symmetry of the β phase at pressures around 60 GPa and contribute to look into the mechanical stability of the γ phase.
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| 4. |
- Osorio Guillén, Jorge Mario, 1970-
(author)
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Density Functional Theory in Computational Materials Science
- 2004
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Doctoral thesis (other academic/artistic)abstract
- The present thesis is concerned to the application of first-principles self-consistent total-energy calculations within the density functional theory on different topics in materials science. Crystallographic phase-transitions under high-pressure has been study for TiO2, FeI2, Fe3O4, Ti, the heavy alkali metals Cs and Rb, and C3N4. A new high-pressure polymorph of TiO2 has been discovered, this new polymorph has an orthorhombic OI (Pbca) crystal structure, which is predicted theoretically for the pressure range 50 to 100 GPa. Also, the crystal structures of Cs and Rb metals have been studied under high compressions. Our results confirm the recent high-pressure experimental observations of new complex crystal structures for the Cs-III and Rb-III phases. Thus, it is now certain that the famous isostructural phase transition in Cs is rather a new crystallographic phase transition. The elastic properties of the new superconductor MgB2 and Al-doped MgB2 have been investigated. Values of all independent elastic constants (c11, c12, c13, c33, and c55) as well as bulk moduli in the a and c directions (Ba and Bc respectively) are predicted. Our analysis suggests that the high anisotropy of the calculated elastic moduli is a strong indication that MgB2 should be rather brittle. Al doping decreases the elastic anisotropy of MgB2 in the a and c directions, but, it will not change the brittle behaviour of the material considerably. The three most relevant battery properties, namely average voltage, energy density and specific energy, as well as the electronic structure of the Li/LixMPO4 systems, where M is either Fe, Mn, or Co have been calculated. The mixing between Fe and Mn in these materials is also examined. Our calculated values for these properties are in good agreement with recent experimental values. Further insight is gained from the electronic density of states of these materials, through which conclusions about the physical properties of the various phases are made. The electronic and magnetic properties of the dilute magnetic semiconductor Mn-doped ZnO has been calculated. We have found that for an Mn concentration of 5.6%, the ferromagnetic configuration is energetically stable in comparison to the antiferromgnetic one. A half-metallic electronic structure is calculated by the GGA approximation, where Mn ions are in a divalent state leading to a total magnetic moment of 5 μB per Mn atom.
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| 5. |
- Souvatzis, Petros, et al.
(author)
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Elastic properties of Mg(1-x)AlxB2 from first principles theory
- 2004
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In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 16:29, s. 5241-5250
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Journal article (peer-reviewed)abstract
- Elastic properties of Mg(1−x)AlxB2 have been studied from first principles. The elastic constants (c11, c12, c13, c33 and c55) have been calculated, in the regime of x = 0 to 0.25. From these calculations the ratio between the bulk modulus and shear modulus (B/G) as well as the ratio between the two directional bulk moduli (Ba/Bc) have been evaluated. Our calculations show that the ratio Ba/Bc decreases monotonically as the aluminium content is increased, whereas the ratio B/G is well below the empirical ductility limit, 1.75, for all concentrations. In addition, we analyse the electronic structure and the nature of the chemical bonding, using the balanced crystal orbital overlap population (BCOOP) (Grechnev et al 2003 J. Phys.: Condens. Matter 15 7751) and the charge densities. Our analysis suggests that, while aluminium doping decreases the elastic anisotropy of MgB2 in the a and c directions, it will not change the brittle behaviour of the material considerably.
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