Ab initio structure modeling of complex thin-film oxides: thermodynamical stability of TiC/thin-film alumina

We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film structures using ab initio calculations. At the heart of this method is the complexity of the oxide bulk structure, from which a large number of thin films with structural building blocks, that is motifs, from metastable bulk oxide systems can be extracted. These span a coarse but well-defined network of initial configurations for which density functional theory (DFT) calculations predict and implement dramatic atomic relaxations in the corresponding, resulting thin-film candidates. The network of thin-film candidates (for various film thicknesses and stoichiometries) can be ordered according to their variation in ab initio total energy or in ab initio equilibrium Gibbs free energy. Analysis of the relaxed atomic structures for the most favored structures gives insight into the nature of stable and metastable thin-film oxides. We investigate ultrathin alumina nucleated on TiC as a model system to illustrate this method.Comment: Submitted to PRB; 16 pages, 11 figure

Influence of KCl and HCl on a Laser Clad FeCrAl Alloy: In-Situ SEM and Controlled Environment High Temperature Corrosion

This study investigated the effects of HCl and KCl on a laser-clad FeCrAl coating at 450 °C in an in-situ ESEM followed by a furnace exposure. In all in-situ TEM cross-sections, three major phases were identified: an iron rich oxide, an iron-chromium mixed oxide and an aluminium enriched layer. HCl allowed chlorine based corrosion to occur which suggests interaction from its gas phase. EDX of the regions around KCl crystals showed a decrease in chromium which is an indication of chlorine selectively removing chromium. Moreover, the mass gain in HCl with KCl was significantly lower than that observed in air with KCl

A new semi-solid casting technique for fabricating SiC-reinforced Mg alloys matrix composites

The capability of the newly developed rheocasting (RC) technique in combination with the RheoMetal process for producing SiC particulate-reinforced AM50 and AZ91D matrix composites (Mg-based MMCs) was investigated. The quality of the MMCs was studied by analyzing the fraction of casting pores, number density of SiC clusters and the uniformity of SiC particles. Solid fraction, particle size and oxidation of SiC particles had strong impacts on the overall quality of the MMCs. The MMCs produced by 40% solid fraction and oxidized micron-sized SiC particles exhibited an excellent casting quality. A low-quality MMC was obtained when non-oxidized sub-micron sized SiC particles were employed. The results showed the formation of various types intermetallic particles and carbides such as MgO, Mg2Si, Al2MgC2, Mg2C3, Al4C3 as the interfacial reaction products of SiC/Mg alloy's melts. Mg hydride (alpha-MgH2) was also identified in inter-dendritic regions of the MMCs for the first time

Efficacy of an external chromia layer in reducing nitridation of high temperature alloys

Six high temperature alloys have been exposed in N2/H2 environments at 900 \ub0C. In order to study the efficacy of a chromia barrier layer against nitrogen ingress, experiments were performed in two environments having the same N2/H2 ratio but slightly different water content, chromia formation being spontaneous in one case only. The samples were evaluated by SEM/STEM/EDX, XRD, gravimetry and GD-OES. The presence of an external chromia scale reduced nitridation of the alloy by 50–95%. Furthermore, in the presence of a continuous alumina layer no nitridation of the alloy was detected

Smartphone Apps for Measuring Human Health and Climate Change Co-Benefits: A Comparison and Quality Rating of Available Apps.

BACKGROUND: Climate change and the burden of noncommunicable diseases are major global challenges. Opportunities exist to investigate health and climate change co-benefits through a shift from motorized to active transport (walking and cycling) and a shift in dietary patterns away from a globalized diet to reduced consumption of meat and energy dense foods. Given the ubiquitous use and proliferation of smartphone apps, an opportunity exists to use this technology to capture individual travel and dietary behavior and the associated impact on the environment and health. OBJECTIVE: The objective of the study is to identify, describe the features, and rate the quality of existing smartphone apps which capture personal travel and dietary behavior and simultaneously estimate the carbon cost and potential health consequences of these actions. METHODS: The Google Play and Apple App Stores were searched between October 19 and November 6, 2015, and a secondary Google search using the apps filter was conducted between August 8 and September 18, 2016. Eligible apps were required to estimate the carbon cost of personal behaviors with the potential to include features to maximize health outcomes. The quality of included apps was assessed by 2 researchers using the Mobile Application Rating Scale (MARS). RESULTS: Out of 7213 results, 40 apps were identified and rated. Multiple travel-related apps were identified, however no apps solely focused on the carbon impact or health consequences of dietary behavior. None of the rated apps provided sufficient information on the health consequences of travel and dietary behavior. Some apps included features to maximize participant engagement and encourage behavior change towards reduced greenhouse gas emissions. Most apps were rated as acceptable quality as determined by the MARS; 1 was of poor quality and 10 apps were of good quality. Interrater reliability of the 2 evaluators was excellent (ICC=0.94, 95% CI 0.87-0.97). CONCLUSIONS: Existing apps capturing travel and dietary behavior and the associated health and environmental impact are of mixed quality. Most apps do not include all desirable features or provide sufficient health information. Further research is needed to determine the potential of smartphone apps to evoke behavior change resulting in climate change and health co-benefits

Low frequency of defective mismatch repair in a population-based series of upper urothelial carcinoma

BACKGROUND: Upper urothelial cancer (UUC), i.e. transitional cell carcinomas of the renal pelvis and the ureter, occur at an increased frequency in patients with hereditary nonpolyposis colorectal cancer (HNPCC). Defective mismatch repair (MMR) specifically characterizes HNPCC-associated tumors, but also occurs in subsets of some sporadic tumors, e.g. in gastrointestinal cancer and endometrial cancer. METHODS: We assessed the contribution of defective MMR to the development of UUC in a population-based series from the southern Swedish Cancer Registry, through microsatellite instability (MSI) analysis and immunohistochemical evaluation of expression of the MMR proteins MLH1, PMS2, MSH2, and MSH6. RESULTS: A MSI-high phenotype was identified in 9/216 (4%) successfully analyzed patients and a MSI-low phenotype in 5/216 (2%). Loss of MMR protein immunostaining was found in 11/216 (5%) tumors, and affected most commonly MSH2 and MSH6. CONCLUSION: This population-based series indicates that somatic MMR inactivation is a minor pathway in the development of UUC, but tumors that display defective MMR are, based on the immunohistochemical expression pattern, likely to be associated with HNPCC

Predominance of CIN versus MSI in the development of rectal cancer at young age

BACKGROUND: Development of proximal and distal colorectal cancers involve partly different mechanisms associated with the microsatellite instability (MSI) and the chromosomal instability (CIN) pathways. Colorectal cancers in patients under 50 years of age represent about 5% of the total number of tumors and have been associated with an increased frequency of MSI tumors. However, MSI and CIN may play different roles in the development of colon cancer and rectal cancer, and we have specifically investigated their contribution to the development of rectal cancer at young age. METHODS: Thirty rectal cancers diagnosed before the age of 50 were characterized for DNA-ploidy, MSI, mutations of KRAS and CTNNB1 and immunohistochemical expression of p53, β-catenin and of the mismatch repair (MMR) proteins MLH1 and MSH2. RESULTS: DNA aneuploidy was detected in 21/30 tumors, KRAS mutations in 6 tumors, no mutations of CTNNB1 were detected but immunohistochemical staining for β-catenin showed nuclear staining in 6 tumors, and immunohistochemical expression of p53 was detected in 18 tumors. MSI was detected in 3/30 tumors, all of which showed and immunohistochemical loss of staining for the MMR protein MSH2, which strongly indicates a phenotype associated with hereditary nonpolyposis colorectal cancer (HNPCC). CONCLUSIONS: MSI occurs only in a small fraction of the tumors from young patients with rectal cancer, but when present it strongly indicates an underlying HNPCC-causing mutation, and other mechanisms than HNPCC thus cause rectal cancer in the majority of young patients