The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn–Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.

Nanoparticles can be beautiful, as in stained glass windows, or they can be ugly as in wear and corrosion debris from implants. We estimate that there will be about 70 000 papers in 2015 with nanoparticles as a keyword, but only one in thirteen uses the nanoparticle shape as an additional keyword and research focus, and only one in two hundred has thermodynamics. Methods for synthesizing nanoparticles have exploded over the last decade, but our understanding of how and why they take their forms has not progressed as fast. This topical review attempts to take a critical snapshot of the current understanding, focusing more on methods to predict than a purely synthetic or descriptive approach. We look at models and themes which are largely independent of the exact synthetic method whether it is deposition, gas-phase condensation, solution based or hydrothermal synthesis. Elements are old dating back to the beginning of the 20th century—some of the pioneering models developed then are still relevant today. Others are newer, a merging of older concepts such as kinetic-Wulff constructions with methods to understand minimum energy shapes for particles with twins. Overall we find that while there are still many unknowns, the broad framework of understanding and predicting the structure of nanoparticles via diverse Wulff constructions, either thermodynamic, local minima or kinetic has been exceedingly successful. However, the field is still developing and there remain many unknowns and new avenues for research, a few of these being suggested towards the end of the review.

A graphitic layer is found to be the cause of low friction in metal-on-metal hip implants.

The triboelectric effect, charge transfer during sliding, is well established but the thermodynamic driver is not well understood. We hypothesize here that flexoelectric potential differences induced by inhomogeneous strains at nanoscale asperities drive tribocharge separation. Modeling single asperity elastic contacts suggests that nanoscale flexoelectric potential differences of $\pm 1–10\mathrm{V}$ or larger arise during indentation and pull-off. This hypothesis agrees with several experimental observations, including bipolar charging during stick slip, inhomogeneous tribocharge patterns, charging between similar materials, and surface charge density measurements.

After the rapid growth in the use of CoCrMo metal-on-metal hip replacements since the second generation was introduced circa 1990, metal-on-metal hip replacements have experienced a sharp decline in the last two years due to biocompatibility issues related to wear and corrosion products. Despite some excellent clinical results, the release of wear and corrosion debris and the adverse response of local tissues have been of great concern. There are many unknowns regarding how CoCrMo metal bearings interact with the human body. This perspective article is intended to outline some recent progresses in understanding wear and corrosion of metal-on-metal hip replacement both in vivo and in vitro. The materials, mechanical deformation, corrosion, wear-assisted corrosion, and wear products will be discussed. Possible adverse health effects caused by wear products will be briefly addressed, as well as some of the many open questions such as the detailed chemistry of corrosion, tribochemical reactions and the formation of graphitic layers. Nowadays we design almost routinely for high performance materials and lubricants for automobiles; humans are at least as important. It is worth remembering that a hip implant is often the difference between walking and leading a relatively normal life, and a wheelchair.

We report experimental results on the composition and crystallography of oxides formed on NiCrMo alloys during both high-temperature oxidation and aqueous corrosion experiments. Detailed characterization using transmission electron microscopy and diffraction, aberration-corrected chemical analysis, and atom probe tomography shows unexpected combinations of composition and crystallography, far outside thermodynamic solubility limits. The results are explained using a theory for nonequilibrium solute capture that combines thermodynamic, kinetic, and density functional theory analyses. In this predictive nonequilibrium framework, the composition and crystallography are controlled by the rapidly moving interface. The theoretical framework explains the unusual combinations of composition and crystallography, which we predict will be common for many other systems in oxidation and corrosion, and other solid-state processes involving nonequilibrium moving interfaces.