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The substitutional solute atom induced local lattice distortion (LLD) in dilute metal solid solution was believed to be uniform that may even be modeled by using soap bubble raft. Contrary to this conventional picture, we report in this manuscript that the Mo induced LLD in dilute Ti-Mo solid solution is highly non-uniform as evidenced by our first principles calculations. The non-uniform LLD is ascribed to the Jahn-Teller splitting of the degenerated d states of Mo atom. We propose that the substitutional solid solutions with non-uniform LLD should satisfy two conditions. With which, the solid-solutions suffering from non-uniform LLD are predicted. The non-uniform LLD is expected to result in non-spherical stress field around the solute atom, and, therefore, challenges the application of classical solid solution hardening model to this kind of solid solutions., Comment: 8 pages and 4 figures

Diffusion of dopants in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly sample-dependent, but the reasons for this are less well understood. Here, rutile is studied by using first-principles calculations, in order to unravel the microscopic origins of the diverse diffusion behaviors for different doping elements. Anomalous diffusion behavior in the open channel along [001] direction is found: larger atoms include Sc and Zr have lower energy barrier for diffusion via interstitial mechanism, apparently contradicting their known slow diffusion rate. To resolve this, we present an alternate model for the overall diffusion rate of the large-size dopants in rutile, showing that parallel to the [001] channel, it is limited by the formation of the interstitial states, whereas in the direction perpendicular to [001], it proceeds via a kick-out mechanism. By contrast, Co and Ni, prefer to stay in the interstitial site of rutile, and have conventional diffusion with a very small migration barrier in the [001] channel. This leads to highly anisotropic and fast diffusion. The diffusion mechanisms found in the present study can explain the diffusion data measured by experiments, and these findings provide novel understanding for the classic diffusion topic.

Interstitials (carbon and nitrogen) are crucial alloying elements for optimizing the mechanical performance of the twinning-induced plasticity (TWIP) steels in terms of the stacking fault energy (SFE). First-principles calculations have been performed to study the effect of interstitial-induced lattice expansion on the SFE. Comparing the predictions with the SFEs measured for alloys containing C and N, our results suggest that the dominant effect of these interstitials on the SFE is due to the lattice expansion effect., Comment: 5 pages and 2 figures

First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc) Fe$_{1-x}$M$_x$ alloys (M=Mn or Ni, $0\le x \le 0.1$). We consider several physical parameters accessible from \emph{ab initio} calculations and their combinations in various phenomenological models to compare the effect of Mn and Ni on the properties of Fe. Alloying is found to slightly alter the lattice parameters and produce noticeable influence on elastic moduli. Both Mn and Ni decrease the surface energy and the unstable stacking fault energy associated with the $\{110\}$ surface facet and the $\{110\}\langle111\rangle$ slip system, respectively. Nickel is found to produce larger effect on the planar fault energies than Mn. The semi-empirical ductility criteria by Rice and Pugh consistently predict that Ni enhances the ductility of Fe but give contradictory results in the case of Mn doping. The origin of the discrepancy between the two criteria is discussed and an alternative measure of the ductile-brittle behavior based on the theoretical cleavage strength and single-crystal shear modulus $G\{110\}\langle111\rangle$ is proposed., Comment: 14 pages, 11 figures

It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality quantum chemistry methods. The xc correction rapidly approaches a universal dependence with cluster size. The method is applicable to bulk systems as well as to defects in the bulk and at surfaces. It is demonstrated here for CO adsorption at transition-metal surfaces, where present-day xc functionals dramatically fail to predict the correct adsorption site, and for the crystal bulk cohesive energy., Comment: slightly revised version: 4 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html