Effect of hydrostatic pressure on degradation of CdTe/CdMgTe heterostructures grown by molecular beam epitaxy on GaAs substrates

We have shown that external hydrostatic pressure leads to the creation of structural defects, mainly in the vicinity of the II-VI/GaAs interface in the CdTe/Cd{sub 1-x}Mg{sub x}Te heterostructures grown by the molecular beam epitaxy method on GaAs substrates. These defects propagating across the epilayer cause permanent damage to the samples from the point of view of their electrical properties. In contrast, photoluminescence spectra are only weakly influenced by pressure. Our results shed light on the degradation process observed even without pressure in II-VI-based heterostructures

The life cycle impact for platinum group metals and lithium to 2070 via surplus cost potential

© 2017 The Author(s)Purpose: A surplus cost potential (SCP) indicator has been developed as a measure of resource scarcity in the life cycle impact assessment (LCIA) context. To date, quality SCP estimates for other minerals than fossils are either not yet available or suffer methodological and data limitations. This paper overcomes these limitations and demonstrate how SCP estimates for metals can be calculated without the utilisation of ore grade function and by collecting primary economic and geological data. Methods: Data were collected in line with the geographical distribution, mine type, deposit type and production volumes and total production costs in order to construct cost-cumulative availability curves for platinum group metals (PGMs) and lithium. These curves capture the total amount of known mineral resources that can be recovered profitably at various prices from different types of mineral deposits under current conditions (this is, current technology, prevailing labour and other input prices). They served as a basis for modelling the marginal cost increase, a necessary parameter for estimating the SCP indicator. Surplus costs were calculated for different scenario projections for future mineral production considering future market dynamics, recyclability rates, demand-side technological developments and economic growth and by applying declining social discount rate. Results and discussion: Surplus costs were calculated for three mineral production scenarios, ranging from (US$2014/kg) 6545–8354 for platinum, 3583–4573 for palladium, 8281–10,569 for rhodium, 513–655 for ruthenium, 3201–4086 for iridium and 1.70–5.80 for lithium. Compared with the current production costs, the results indicate that problematic price increases of lithium are unlikely if the latest technological trends in the automotive sector will continue up to 2070. Surplus costs for PGMs are approximately one-third of the current production costs in all scenarios; hence, a threat of their price increases by 2070 will largely depend on the discovery of new deposits and the ability of new technologies to push these costs down over time. This also applies to lithium if the increasing electrification of road transport will continue up to 2070. Conclusions: This study provides useful insight into the availability of PGMs and lithium up to 2070. It proves that if time and resources permit, reliable surplus cost estimates can be calculated, at least in the short-run, based on the construction of one’s own curves with the level of quality comparable to expert-driven consulting services. Modelling and incorporating unknown deposits and potential future mineral production costs into these curves is the subject of future work

Preoperative quantification of aortic valve stenosis: comparison of 64-slice computed tomography with transesophageal and transthoracic echocardiography and size of implanted prosthesis

Precise measurements of aortic complex diameters are essential for preoperative examinations of patients with aortic stenosis (AS) scheduled for aortic valve (AV) replacement. We aimed to prospectively compare the accuracy of transthoracic echocardiography (TTE), transoesophageal echocardiography (TEE) and multi-slice computed tomography (MSCT) measurements of the AV complex and to analyze the role of the multi-modality aortic annulus diameter (AAd) assessment in the selection of the optimal prosthesis to be implanted in patients surgically treated for degenerative AS. 20 patients (F/M: 3/17; age: 69 ± 6.5 years) with severe degenerative AS were enrolled into the study. TTE, TEE and MSCT including AV calcium score (AVCS) assessment were performed in all patients. The values of AAd obtained in the long AV complex axis (TTE, TEE, MSCT) and in multiplanar perpendicular imaging (MSCT) were compared to the size of implanted prosthesis. The mean AAd was 24 ± 3.6 mm using TTE, 26 ± 4.2 mm using TEE, and 26.9 ± 3.2 in MSCT (P = 0.04 vs. TTE). The mean diameter of the left ventricle out-flow tract in TTE (19.9 ± 2.7 mm) and TEE (19.5 ± 2.7 mm) were smaller than in MSCT (24.9 ± 3.3 mm, P < 0.001 for both). The mean size of implanted prosthesis (22.2 ± 2.3 mm) was significantly smaller than the mean AAd measured by TTE (P = 0.0039), TEE (P = 0.0004), and MSCT (P < 0.0001). The implanted prosthesis size correlated significantly to the AAd: r = 0.603, P = 0.005 for TTE, r = 0.592, P = 0.006 for TEE, and r = 0.791, P < 0.001 for MSCT. Obesity and extensive valve calcification (AV calcium score ≥ 3177Ag.U.) were identified as potent factors that caused a deterioration of both TTE and MSCT performance. The accuracy of AAd measurements in TEE was only limited by AV calcification. In multivariate regression analysis the mean value of the minimum and maximum AAd obtained in MSCT-multiplanar perpendicular imaging was an independent factor (r = 0.802, P < 0.0001) predicting the size of implanted prosthesis. In patients with AS echocardiography remains the main diagnostics tool in clinical practice. MSCT as a 3-dimentional modality allows for accurate measurement of entire AV complex and facilitates optimal matching of prosthesis size

Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state

X-ray analysis of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide reveals the temperature-dependent polymorphism associated with the crystallographic symmetry conversion. The observed crystal structure transformation corresponds to a symmetry reduction from I41 /a (I) to P43 (II) space groups. The phase transition mainly concerns the subtle but clearly noticeable reorganization of molecules in the crystal space, with the structure of individual molecules left almost unchanged. The Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, revealing graphically the differences in spatial arrangements of the molecules in both polymorphs. The N-oxide oxygen atom acts as a formally negatively charged hydrogen bonding acceptor in intramolecular hydrogen bond of N–H…O− type. The combined crystallographic and theoretical DFT methods demonstrate that the observed intramolecular N-oxide N–H…O hydrogen bond should be classified as a very strong charge-assisted and closed-shell non-covalent interaction

Regioisomeric and substituent effects upon the outcome of the reaction of 1-borodienes with nitrosoarene compounds

A study of the reactivity of 1-borodienes with nitrosoarene compounds has been carried out showing an outcome that differs according to the hybridization state of the boron moiety. Using an sp2 boron substituent, a one-pot hetero-Diels–Alder/ring contraction cascade occurred to afford N-arylpyrroles with low to good yields depending on the electronic properties of the substituents on the borodiene, whereas an sp3 boron substituent led to the formation of stable boro-oxazines with high regioselectivity in most of the cases, in moderate to good yields. 1H and 11B NMR studies on two boro-oxazine regioisomers showed that selective deprotection can be performed. Formation of either the pyrrole or the furan derivative is pH- and regioisomer-structure-dependent. The results obtained, together with previous B3LYP calculations, support mechanistic proposals which suggest that pyrrole, or furan, formation proceeds via oxazine formation, followed by a boryl rearrangement and an intramolecular addition–elimination sequence