Structure maps for hcp metals from first principles calculations

The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions based on clustering of simple physical parameters. Their usefulness depends on the availability of reliable data over the entire parameter space. Recent development of high throughput methods opens the possibility to enhance these empirical structure maps by {\it ab initio} calculations in regions of the parameter space where the experimental evidence is lacking or not well characterized. In this paper we construct enhanced maps for the binary alloys of hcp metals, where the experimental data leaves large regions of poorly characterized systems believed to be phase-separating. In these enhanced maps, the clusters of non-compound forming systems are much smaller than indicated by the empirical results alone.Comment: 7 pages, 4 figures, 1 tabl

Electronic transport properties of quasicrystals: a Review

We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical conductivity with particular focus on the effect of temperature, magnetic field and defects. Then, we present some heuristic approaches that tend to give a coherent view of different, and to some extent complementary, transport mechanisms in quasicrystals. Numerical results are also presented and in particular the evaluation of the linear response Kubo-Greenwood formula of conductivity in quasiperiodic systems in presence of disorder.Comment: Latex, 28 pages, Journ. of Math. Phys., Vol38 April 199

Thermodynamic properties of binary HCP solution phases from special quasirandom structures

Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used to calculate the properties of random hcp alloys via first-principles methods. The structures are relaxed in order to find their lowest energy configurations at each composition. In some cases, it was found that full relaxation resulted in complete loss of their parental symmetry as hcp so geometry optimizations in which no local relaxations are allowed were also performed. In general, the first-principles results for the seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show good agreement with both formation enthalpy and lattice parameters measurements from experiments. It is concluded that the SQS's presented in this work can be widely used to study the behavior of random hcp solutions.Comment: 15 pages, 8 figure

Predicting Crystal Structures with Data Mining of Quantum Calculations

Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this letter, we transfer the concept of heuristic rule extraction to a large library of ab-initio calculated information, and demonstrate that this can be developed into a tool for crystal structure prediction.Comment: 4 pages, 3 pic

The Structure of Barium in the hcp Phase Under High Pressure

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and generalized pseudopotential theory (GPT) with a NFE-TBB approach. In phase II the dramatic drop in c/a is an instability analogous to that in the group II metals but with the transfer of s to d electrons playing a crucial role in Ba. Meanwhile in phase V, the instability decrease a lot due to the core repulsion at very high pressure. PACS numbers: 62.50+p, 61.66Bi, 71.15.Ap, 71.15Hx, 71.15LaComment: 29 pages, 8 figure

Structure stability in the simple element sodium under pressure

The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization of some of these phases, namely, the low-temperature Sm-type phase and the high-pressure cI16 and oP8 phases, shows that they satisfy the criteria for the Hume-Rothery mechanism. These phases appear to be stabilized due to a formation of numerous planes in a Brillouin-Jones zone in the vicinity of the Fermi sphere of Na, which leads to the reduction of the overall electronic energy. For the oP8 phase, this mechanism seems to be working if one assumes that Na becomes divalent metal at this density. The oP8 phase of Na is analysed in comparison with the MnP-type oP8 phases known in binary compounds, as well as in relation to the hP4 structure of the NiAs-type

A Fermi Surface study of Ba1−x_{1-x}Kx_{x}BiO3_{3}

We present all electron computations of the 3D Fermi surfaces (FS's) in Ba$_{1-x}$K$_{x}$BiO$_{3}$ for a number of different compositions based on the selfconsistent Korringa-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) approach for incorporating the effects of Ba/K substitution. By assuming a simple cubic structure throughout the composition range, the evolution of the nesting and other features of the FS of the underlying pristine phase is correlated with the onset of various structural transitions with K doping. A parameterized scheme for obtaining an accurate 3D map of the FS in Ba$_{1-x}$K$_{x}$BiO$_{3}$ for an arbitrary doping level is developed. We remark on the puzzling differences between the phase diagrams of Ba$_{1-x}$K$_{x}$BiO$_{3}$ and BaPb$_{x}$Bi$_{1-x}$O$_{3}$ by comparing aspects of their electronic structures and those of the end compounds BaBiO$_{3}$, KBiO$_3$ and BaPbO$_3$. Our theoretically predicted FS's in the cubic phase are relevant for analyzing high-resolution Compton scattering and positron-annihilation experiments sensitive to the electron momentum density, and are thus amenable to substantial experimental verification.Comment: 12 pages, 7 figures, to appear in Phys. Rev.

Laser clad and HVOF sprayed Stellite 6 coating in chlorine rich environment with KCI at 700 °C

Laser clads and HVOF coatings from a stellite 6 alloy (Co–Cr–W–C alloy) on 304 stainless steel substrates were exposed both bare and with KCl deposits in 500 ppm HCl with 5% O2 for 250 h at 700 C. SEM/EDX and PXRD analyses with Rietveld refinement were used for assessment of the attack and for analysis of the scales. The bare samples suffered from scale spallation and the scale was mostly composed of Cr2O3, CoCr2O4 and CoO, although due to dilution haematite (Fe2O3) was detected in the scale formed on the laser clad sample. A small amount of hydrated HCl was detected in bare samples. While the corrosion of the bare surfaces was limited to comparatively shallow depths and manifested by g and M7C3 carbide formation, the presence of KCl on the surface led to severe Cr depletion from the HVOF coating (to 1 wt%). Both inward and outward diffusion of elements occurred in the HVOF coating resulting in Kirdendall voids at the coating–steel interface. The laser clad sample performed significantly better in conditions of the KCl deposit-induced corrosion. In addition to the oxides, CoCl2 was detected in the HVOF sample and K3CrO4 was detected in the laser clad sample. Thermodynamic calculations and kinetic simulations were carried out to interpret the oxidation and diffusion behaviours of coatings