Theoretical analysis of oxygen vacancies in layered sodium cobaltate Na_xCoO_{2-\delta}

Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the oxygen stoichiometry are contradictory. We therefore studied the formation of oxygen vacancies in Na_xCoO_2 with first principles calculations, focusing on x = 0.75. We show that a very low oxygen vacancy concentration is expected at the temperatures and partial pressures relevant for applications.Comment: 4 page

Theoretical analysis of oxygen vacancies in layered sodium cobaltate Na_xCoO_{2-\delta}

Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the oxygen stoichiometry are contradictory. We therefore studied the formation of oxygen vacancies in Na_xCoO_2 with first principles calculations, focusing on x = 0.75. We show that a very low oxygen vacancy concentration is expected at the temperatures and partial pressures relevant for applications.Comment: 4 page

Subdividing Y-chromosome haplogroup R1a1 reveals Norse Viking dispersal lineages in Britain

The influence of Viking-Age migrants to the British Isles is obvious in archaeological and place-names evidence, but their demographic impact has been unclear. Autosomal genetic analyses support Norse Viking contributions to parts of Britain, but show no signal corresponding to the Danelaw, the region under Scandinavian administrative control from the ninth to eleventh centuries. Y-chromosome haplogroup R1a1 has been considered as a possible marker for Viking migrations because of its high frequency in peninsular Scandinavia (Norway and Sweden). Here we select ten Y-SNPs to discriminate informatively among hg R1a1 sub-haplogroups in Europe, analyse these in 619 hg R1a1 Y chromosomes including 163 from the British Isles, and also type 23 short-tandem repeats (Y-STRs) to assess internal diversity. We find three specifically Western-European sub-haplogroups, two of which predominate in Norway and Sweden, and are also found in Britain; starlike features in the STR networks of these lineages indicate histories of expansion. We ask whether geographical distributions of hg R1a1 overall, and of the two sub-lineages in particular, correlate with regions of Scandinavian influence within Britain. Neither shows any frequency difference between regions that have higher (≥10%) or lower autosomal contributions from Norway and Sweden, but both are significantly overrepresented in the region corresponding to the Danelaw. These differences between autosomal and Y-chromosomal histories suggest either male-specific contribution, or the influence of patrilocality. Comparison of modern DNA with recently available ancient DNA data supports the interpretation that two sub-lineages of hg R1a1 spread with the Vikings from peninsular Scandinavia

Optimising multi-frame ADF-STEM for high-precision atomic-resolution strain mapping

Annular dark-field scanning transmission electron microscopy is a powerful tool to study crystal defects at the atomic scale but historically single slow-scanned frames have been plagued by low-frequency scanning-distortions prohibiting accurate strain mapping at atomic resolution. Recently, multi-frame acquisition approaches combined with post-processing have demonstrated significant improvements in strain precision, but the optimum number of frames to record has not been explored. Here we use a non-rigid image registration procedure before applying established strain mapping methods. We determine how, for a fixed total electron-budget, the available dose should be fractionated for maximum strain mapping precision. We find that reductions in scanning-artefacts of more than 70% are achievable with image series of 20–30 frames in length. For our setup, series longer than 30 frames showed little further improvement. As an application, the strain field around an aluminium alloy precipitate was studied, from which our optimised approach yields data whos strain accuracy is verified using density functional theory

Mapping the chemistry within, and the strain around, Al-alloy precipitates at atomic resolution by multi-frame scanning transmission electron microscopy

Al-Mg-Si(-Cu)alloys, used primarily in the transportation sector, are strengthened by nano-sized precipitate particles. There is a plethora of possible phases, depending onwhich elements are added to the alloy and how the material is heat treated.Here we present results fromthe S, β’’, β’Geand Q’ phases,which allformrod-shaped precipitate with typical dimensions 7x7x50 nm. These phases are meta-stable, which means that they cannot exist outside the Al matrix