Ab initio calculations of electronic structure of anatase TiO2

This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW)in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fullyoptimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment.We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between valence and conduction bands of anatase TiO2, which may be helpful for clarifying theambiguity in other theoretical works.     

Internal friction in Al bicrystals with ⟨111⟩ tilt and twist grain boundaries

Internal friction measurements were performed on various ?111? tilt and twist grain boundaries in high-purity Al bicrystals. The temperature dependence of the grain boundary internal friction peak was determined, and the activation parameters of grain boundary relaxation were obtained. These parameters were found to change in a wide range depending on boundary geometry. The activation enthalpy of boundary relaxation and the pre-exponential factor of the relaxation time are related according to the compensation effect. The results are discussed in terms of the model of correlated relaxations. Bicrystals with vicinal Σ3 boundaries were observed to behave like single crystals, i.e. an internal friction peak did not appear. This evidences that both coherent and incoherent (60° ?111? tilt) twins possess a high mechanical resistance.     

Atomistic simulations of interactions between the 1 / 2⟨111⟩ edge dislocation and symmetric tilt grain boundaries in tungsten

The strength of polycrystals is largely controlled by the interaction between lattice dislocations and grain boundaries. The atomistic details of these interactions are difficult to discern even by advanced high-resolution microscopy methods. In this paper we present results of atomistic simulations of interactions between an edge dislocation and three symmetric tilt grain boundaries in body-centred cubic tungsten. Our simulations reveal that the outcome of the dislocation–grain-boundary interaction depends sensitively on the grain boundary structure, the geometry of the slip systems in neighbouring grains, and the precise location of the interaction within the grain boundary. A detailed analysis of the evolution of the grain boundary structures and local stress fields during dislocation absorption and transmission is provided.     

Simulation of the interaction between an edge dislocation and ⟨111⟩ interstitial dislocation loops in α-iron

ABSTRACT

The dependence of the interactions of intermediate-size ½<111> self-interstitial atom (SIA) loops with an edge dislocation on strain rate and temperature was investigated by molecular dynamics (MD) simulations for the interatomic potential derived by Ackland et al. (A97). For low temperatures (T?=?1?K), the mechanisms of the interactions were in agreement with recent literature. It was shown that a second passing of the dislocation through the loop led to a different mechanism than the one that occurred upon first passing. Since these mechanisms are associated with different SIA loop sizes, and since the loop lost a number of SIAs upon first interaction, it was deduced that the dividing threshold between large and small loops (rendering them strong or weak obstacles, respectively) is at the vicinity of the loop size studied (169 SIAs). For higher temperatures (T?=?300?K), the strain rate dependence proved strong: for low strain rates, the dislocation absorbed the loop as a double super-jog almost immediately and continued its glide unimpeded. For a high strain rate, the dislocation was initially pinned due to the formation of an almost sessile segment leading to high critical stress.     

Stress-induced phase transformations in ⟨001⟩-oriented Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 crystals: Bilinear coupling of ferroelastic strain and ferroelectric polarization

The strain-stress ( k- σ) response characteristics of d001 -oriented crystals of Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 have been investigated. A stress-induced ferroelastic transformation has been observed under uniaxial stress. The k- σresponse was fitted with a Landau phenomenological model based upon a bilinear gradient coupling between ferroelastic strain and ferroelectric polarization.     

Electronic structure and optical response in GaxAl1−xN solid alloys

A new method for the calculation of the electronic band structure for the Ga_xAl_1−xN solid alloys is proposed. We present the solid alloy structure as a superposition of two sublattices with the appropriate weighting factors. Both the ab initio norm-conserving pseudo-potential (PP) and LCAO methods give essential disagreement with the experimental data. Only the appropriate correction of the norm-conserving PP method by the orthogonalized LCAO wave functions essentially stabilizes the convergence procedure. To check the reliability of the proposed method we have carried out experimental investigations of the optical functions for two representatives of the investigated wurtzite solid alloys: Ga_xAl_1−xN (x = 0.85 and 0.65). Calculations were performed as a function of the energy cutoff as well as of the Slater screening parameter α. The optical functions at zero frequency give overestimated values compared with the experimental data. The best agreement with experiment can be achieved by using the orthogonalization procedure between the norm-conserving PP and LCAO wave functions. The latter ones help in understanding the solid alloy structure modulations in the compounds mentioned. The possibility is shown of achieving good agreement between the experimental and theoretical data.     

Observations of glide and decomposition of a⟨101⟩ dislocations at high temperatures in Ni-Al single crystals deformed along the hard orientation

Ni-44 at.% Al and Ni-50 at.% Al single crystals were tested in compression in the hard d001 ¢orientation. The dislocation processes and deformation behaviour were studied as a function of temperature, strain and strain rate. A slip transition in NiAl occurs from a?111? slip to non-a?111? slip at intermediate temperatures. In Ni-50 at.% Al single crystals, only a?010? dislocations are observed above the slip transition temperature. In contrast, a a?101?{101} glide has been observed to control deformation beyond the slip transition temperature in Ni-44 at.% Al. a?101? dislocations are observed primarily along both ?111? directions in the glide plane. High-resolution transmission electron microscopy observations show that the core of the a?101? dislocations along these directions is decomposed into two a?010? dislocations, separated by a distance of approximately 2 nm. The temperature window of stability for these a?101? dislocations depends upon the strain rate. At a strain rate of 1.4 210^?4 s^?1, a?101? dislocations are observed between 800 and 1000 K. Complete decomposition of a?101? dislocations into a?010? dislocations occurs beyond 1000 K, leading to a?010? climb as the deformation mode at higher temperatures. At lower strain rates, decomposition of a?101? dislocations has been observed to occur along the edge orientation at temperatures below 1000 K. Embedded-atom method calculations and experimental results indicate that a?101? dislocations have a large Peierls stress at low temperatures. Based on the present microstructural observations and a survey of the literature with respect to vacancy content and diffusion in NiAl, a model is proposed for a?101?{101} glide in Ni-44 at.% Al, and for the observed yield strength versus temperature behaviour of Ni-Al alloys at intermediate and high temperatures.     

Electronic and crystal structure of α- and β-CeIr2Si2

We present the results of XRD, magnetization, resistivity and specific heat measurements of CeIr₂Si₂ single crystals for both, the low-temperature α-phase and the high-temperature β-phase, respectively. The α-phase adopts the tetragonal ThCr₂Si₂-type whereas the β-phase forms in the CaBe₂Ge₂-type structure. Both the phases remain paramagnetic down to low temperatures, nevertheless both, the magnetization and resistivity exhibit pronounced anisotropy in the whole temperature range of measurements (2-300 K). Results of fitting the temperature dependence of the susceptibility within the interconfiguration-fluctuation model point to the Ce valence fluctuating between 3+ and 4+. The α-phase behaves as a Fermi-liquid (FL) at low temperatures whereas the β-phase exhibits non-Fermi-liquid (NFL) features. The results are discussed in context of other similar polymorphic compounds.     

Electronic structure of β-RbNd(MoO4)2 by XPS and XES

β-RbNd(MoO₄)₂ microplates have been prepared by the multistage solid state synthesis method. The phase composition and micromorphology of the final product have been evaluated by XRD and SEM methods. The electronic structure of β-RbNd(MoO₄)₂ molybdate has been studied employing the X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES). For the molybdate, the XPS core-level and valence-band spectra, as well as XES bands representing energy distribution of the Mo 4d- and O 2p-like states, have been measured. It has been established that the O 2p-like states contribute mainly to the upper portion of the valence band with also significant contributions throughout the whole valence-band region. The Mo 4d-like states contribute mainly to a lower valence band portion.     

Electronic structure and magnetic properties of metastable SmCo_7 compound

1 Introduction The rare-earth transition-metal intermetallic compounds have been widely investi-gated for many years, among them the Sm-Co series compounds with 1:5 and 2:17 crys-tal structures. These compounds have been used as sintered and bonded permanent magnets since the 1960s[1,2]. Interest recently has been focused on the TbCu7-type struc-ture Sm-Co intermetallic compounds with a strong uniaxial magnetocrytalline anisot-ropy and a low temperature coefficient (β = ?0.11%)[3―6] due t…     

Electronic structure and driving forces in α-cyclodextrin:butylparaben inclusion complexes

We investigate the geometry and electronic structure for complexes of α-cyclodextrin with butylparaben using DFT and Hartree-Fock calculations. The effect of solvent is explicitly taken into account. A Morokuma-Kiatura analysis of the bond energy is performed. We emphasize the role of the water, by pointing out the changes in the solvent's electronic structure for different docking geometries.     

Surface reconstruction on stishovite Si02, HfO2 and rutile TiO2 （001）

This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO2, HfO2 and rutile TiO2 （001） by using classical molecular dynamics. It is found that these three surfaces relax instead of reconstruction at 0 K, and have little possibility to reconstruct below 40 K. Above 40 K, surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain. Several reconstruction patterns with approximate surface energies are found, and electrostatic potentials on them are also provided in comparison with possible microscopic results.     

Electronic structure and optical spectra of YBa2Cu3O7−δ thin films in the infrared and UV region

Optical reflectance of YBa₂Cu₃O_7- thin films grown by laser ablation is measured within photon energies of 0.1 eV to 3.5 eV at room temperature. The spectra can be fit congruently with the anisotropic dielectric constants which take account of the intraband free carrier transition and interband transition. The anisotropic plasma frequencies are simulated to be _pl=2.18 eV and _ch=2.80 eV contributed from free carriers on the plane and in the chain, respectively. The interband transition occurs near 2.5 eV and is pertinent to a rather broad line width.     

Electronic band structure and effective masses of electrons and holes in the α and β phases of silicon nitride

The electronic band structure of the two main crystallographic modifications of silicon nitride, namely, the α-Si₃N₄ and β-Si₃N₄ phases, is calculated from the first principles. The estimates obtained for the effective charges of silicon and nitrogen atoms and those for the effective masses of electrons and holes in the α-Si₃N₄ phase are in good agreement with the available experimental data for amorphous silicon nitride a-Si₃N₄. The calculations performed demonstrate that the effective mass tensor determined for the β-Si₃N₄ phase differs substantially from the effective mass tensor obtained for the α-Si₃N₄ phase.     

Electronic structure and optical properties of boron-sulfur symmetric codoping in 4 × 4 graphene systems

The electronic structure and optical properties of boron-doped, sulfur-doped, andboron-sulfur-codoped graphene systems have been studied by using first-principlescalculations. Energy band structure and density of states are presented to describe theelectronic properties. The doping can open the band gap and change the optical propertiesof graphene. For all optical properties of doped graphene systems, parallel(E _∥) polarization and perpendicular(E _⊥) polarization are presented. Theoptical properties under two kinds of polarizations are reflected in the range of peakheight and the change of some extraordinary features.     

Diffusion and point defects in TiO2−x

The self-diffusion of ⁴⁴Ti has been measured both parallel to and perpendicular to the c axis in rutile single crystals by a serial-sectioning technique as a function of temperature (1000–1500°C) and oxygen partial pressure (10^?14 ? 1 atm). The oxygen-partial-pressure dependence of. D¹_Ti indicates that cation selfdiffusion occurs by an interstitial-type mechanism and that both trivalent and tetravalent interstitial titanium ions may contribute to cation self-diffusion. At p_o2 = 1.50 × 10^?7 atm where impurity-induced defects are unimportant,

$\text{D}{}^1{}_{\mathrm{<mtext>Ti</mtext>}}\text{(∥c)=}\text{6.50}\text{+1.33}\text{?1.11}\text{exp}\text{?}\text{(66.11±0.56}\text{kcal}\text{mole}\text{RT}\text{cm}{}^2\text{S}$

and

$\text{D}{}^1{}_{\mathrm{<mtext>Ti</mtext>}}\text{(⊥c)=}\text{4.55}\text{+1.78}\text{?1.28}\text{exp}\text{?}\text{(64.08±0.99)}\text{kcal}\text{mole}\text{RT}\text{cm}{}^2\text{S}\text{.}$

In the intrinsic region, the ratio D¹_Ti (⊥c)/D¹_Ti(∥c) was found to increase from 1.2 to 1.6 as the temperature decreased from 1500 to 1000°C. Computations based upon the defect model of Kofstad (involving the atomic defects Ti^..._iTi^...._iand V^.._o), of Marucco etal. (Ti^...._i and V^.._o), and of Blumenthal etal. (Ti^..._i and Ti^...._i) are compared with the experimental data on deviation from stoichiometry, electrical conductivity, cation self-diffusion and chemical diffusion in TiO_2?x. These comparisons provide values of the defect concentrations, cation-defect diffusivities, electron mobility and reasonable values of the correlation factor for cation diffusion by the interstitialcy mechanism. Only the model of Kofstad is inconsistent with the data.