AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework

Distance as a barrier to cancer diagnosis and treatment: Review of the literature

The burden of travel from a patient’s residence to health care providers is an important issue that can influence access to diagnosis and treatment ofcancer.Although several studies have shown that the travel burden can result in delays in diagnosis and treatment of many common cancers, its role appears underestimated in the treatment of patients in clinical practice. Therefore, we performed a review of the published data on the role of travel burden influencing four items: delay of diagnosis, adequate treatment of cancer, outcome, and quality of life of cancer patients. Forty-seven studies published up to December 2014 were initially identified. Twenty studies were excluded because they did not regard specifically the four items of our review.Twenty-seven studies formed the basis of our study and involved 716,153 patients. The associations between travel burden and (a) cancer stage at diagnosis (12 studies), (b) appropriate treatment (8 studies), (c) outcome (4 studies), and (d) quality of life (1 study) are reported. In addition, in two studies,therelationbetween travel burden and compliance with treatment was examined. The results of our review show that increasing travel requirements are associated with more advanced disease at diagnosis, inappropriatetreatment, aworse prognosis, and a worse quality of life. These results suggest that clinical oncologists should remember the specific travel burden problem for cancer patients, who often need health care services every week or every month for many years

The Potential of Mixtures of Pure Fluids in ORC-based Power Units fed by Exhaust Gases in Internal Combustion Engines

Abstract ORC represents an effective challenge in the waste heat recovery from ICEs. In spite of technological aspects, its thermodynamic design still deserves attention. Mixtures of pure fluids show interesting properties able to improve exergetic efficiency of the Rankine cycle, thanks to the positive slope of the phase changing. They can reduce also ODP and GWP, helping the replacement trends of working fluids. The paper optimizes cycle exergetic efficiency considering mixtures of pure fluids. The use of hydrocarbons in mixtures is particularly suitable and when used in limited fractions with other organic fluids they loses the limits related to the flammability.R245fa is a fluid that obtains a large net power increase when used in mixtures with hydrocarbons, compared to pure fluid an optimized R245fa/benzene mixture, for instance, attains an 11% net power increase

Intraventricular liponeurocytoma: The role of surgery and adjuvant therapy

Background: After a series of case reports, in the WHO classification of 2007, liponeurocytomas were reclassified as grade II tumors and confirmed in the last WHO classification of 2016. We describe a rare case of intraventricular location of liponeurocytoma with review of the literature and propose the management of these rare lesions. Methods: We reviewed the pertinent english literature and extracted 9 articles to discuss 12 cases of intraventricular liponeurocytoma. We reported demographics and clinical data cases including our case. Results: Patients mean age is 37years. There is a male prevalence. All 12 patients underwent surgical treatment. A total tumor resection was obtained in 66,6%. There is one mortality reported due to intraventricular hemorrhage. In 4 cases K67/MIB-1 resulted 3% after subtotal removal. Keywords: Liponeurocytoma, Fourth ventricle, Ki-67 index, Neurocytom

Electronic Structure and Thermoelectric Prospects of Phosphide Skutterudites

The prospects for high thermoelectric performance in phosphide skutterudites are investigated based on first principles calculations. We find that stoichiometric CoP_3 differs from the corresponding arsenide and antimonide in that it is metallic. As such the band structure must be modified if high thermopowers are to be achieved. In analogy to the antimonides it is expected that this may be done by filling with La. Calculations for LaFe_4P_12 show that a gap can in fact be opened by La filling, but that the valence band is too light to yield reasonable p-type thermopowers at appropriate carrier densities; n-type La filled material may be more favorable.Comment: 3 pages, 3 figures, 1 tabl

Angular momentum effects in weak gravitational fields

It is shown that, contrary to what is normally expected, it is possible to have angular momentum effects on the geometry of space time at the laboratory scale, much bigger than the purely Newtonian effects. This is due to the fact that the ratio between the angular momentum of a body and its mass, expressed as a length, is easily greater than the mass itself, again expressed as a length.Comment: LATEX, 8 page

Coordination corrected ab initio formation enthalpies

The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs. CCE uses calculations employing the Perdew, Burke and Ernzerhof (PBE), local density approximation (LDA) and strongly constrained and appropriately normed (SCAN) exchange correlation functionals, in conjunction with a quasiharmonic Debye model to treat zero-point vibrational and thermal effects. The benchmark, performed on binary and ternary oxides (halides), shows very accurate room temperature results for all functionals, with the smallest mean absolute error of 27(24) meV/atom obtained with SCAN. The zero-point vibrational and thermal contributions to the formation enthalpies are small and with different signs—largely canceling each other

Low temperature superlattice in monoclinic PZT

TEM has shown that the strongly piezoelectric material Pb(Zr0.52Ti0.48)O3 separates into two phases at low temperatures. The majority phase is the monoclinic phase previously found by x-ray diffraction. The minority phase, with a nanoscale coherence length, is a slightly distorted variant of the first resulting from the anti-phase rotation of the oxygen octahedra about [111]. This work clears up a recent controversy about the origin of superlattice peaks in these materials, and supports recent theoretical results predicting the coexistence of ferroelectric and rotational instabilities.Comment: REVTeX4, 4 eps figures embedded. JPG version of figs. 2&4 is also include

Correlation Between Volcanic and Tectonic Segmentation of Fast-Spreading Ridges: Evidence from Volcanic Structures and Lava Flow Morphology on the East Pacific Rise at 9˚-10˚N

Combined analyses of volcanic features in DSL-120 sonar data and Argo I images along the ridge crest of the East Pacific Rise, 9_090–540N reveal a consistent decrease in inferred lava effusion rate toward the ends of third-order segments. The correlation of tectonic segmentation and volcanic style suggests that third-order segmentation corresponds to the volcanic segmentation of the ridge. Along-axis changes in volcanic structures (from collapse troughs to basaltic lava domes) and lava morphology (from sheet to pillow flows) coincide with the boundaries of morphologically defined third order tectonic segments of the ridge crest visible in shipboard multibeam bathymetry. Pillow lava flows cover 25% of the surveyed area of the ridge crest and are closely associated with small lava domes that occur primarily at third-order segment ends. An additional 25% of the surveyed area of the ridge crest is covered by sheet lava flows found in close association with an axial collapse trough. The remaining terrain consists of lobate lava flows. We interpret the spatial correlations of morphologic, structural, seismic, and petrologic data as evidence that individual volcanic plumbing systems are organized at _20 km spacing along the ridge axis (third-order segment scale) in agreement with the hypothesis that volcanic and tectonic segmentations are correlated. For fast spreading ridges, we estimate that the longevity of volcanic segments is _104–105 years, 1–3 orders of magnitude longer than fourth-order segments (_102–103 years). This implies the present pattern of hydrothermal activity may reorganize tens or hundreds of times while volcanic segmentation remains fairly stable