Band edge states, intrinsic defects, and dopants in monolayer HfS2 and SnS2

Although monolayer HfS2 and SnS2 do not have a direct bandgap like MoS2, they have much higher carrier mobilities. Their band offsets are favorable for use with WSe2 in tunnel field effect transistors. Here, we study the effective masses, intrinsic defects, and substitutional dopants of these dichalcogenides. We find that HfS2 has surprisingly small effective masses for a compound that might appear partly ionic. The S vacancy in HfS2 is found to be a shallow donor while that in SnS2 is a deep donor. Substitutional dopants at the S site are found to be shallow. This contrasts with MoS2 where donors and acceptors are not always shallow or with black phosphorus where dopants can reconstruct into deep non-doping configurations. It is pointed out that HfS2 is more favorable than MoS2 for semiconductor processing because it has the more convenient CVD precursors developed for growing HfO2.We thank EPSRC Grant No. EP/P005152/1 and CSC for support

Ansatz zur dreidimensionalen Layoutplanung bei heterogener Raumgröße

Layoutplanungsprobleme können in zahlreichen Bereichen beobachtet werden, wobei Beziehungen zwischen einzelnen Komponenten zu beachten sind. Für die Vielzahl an unterschiedlichen Anwendungsformen existiert eine ebenso große Zahl an unterschiedlichen Optimierungsmodellen. In dieser Arbeit liegt der Fokus auf der Layoutplanung großtechnischer Anlagen. Als Charakteristika werden dabei die variierende Größe der Komponenten, sowie technische und wirtschaftliche Nebenbedingungen berücksichtigt

Compilation and critical analysis of thermodynamic data for ternary alloy systems

The thermodynamic approach in resolving industrial problems concerned with high temperature has led, in the two last decades, to a notable development of both theoretical and experimental studies on multicomponent system. Phase diagram determinations of metallic systems are still carried out very extensively because of their importance in the field of material science, mainly in steelmaking, non-ferrous metallurgy, crystal growth, electroslag- refining, nuclear materials, etc..

Magnetic ordering above room temperature in the sigma-phase of Fe66V34

Magnetic properties of four sigma-phase Fe_(100-x)V_x samples with 34.4<x<55.1 were investigated by Mossbauer spectroscopy and magnetic measurements in the temperature interval 5-300 K. Four magnetic quantities viz. hyperfine field, Curie temperature, magnetic moment and susceptibility were determined. The sample containing 34.4 at% V was revealed to exhibit the largest values found up to now for the sigma-phase for average hyperfine field, B = 12.1 T, average magnetic moment per Fe atom, m = 0.89 mB, and Curie temperature, TC = 315.5 K. The quantities were shown to be strongly correlated with each other. In particular, TC is linearly correlated with m with a slope of 406.5 K/mB, as well as B is so correlated with m yielding 14.3 T/mB for the hyperfine coupling constant.Comment: 15 pages, 11 figures, 1 tabl

Numerical Predictions of Dry Oxidation of Iron and Low-Carbon Steel at Moderately Elevated Temperatures

Wrought and cast low-carbon steel are candidate materials for the thick (e.g. 10 cm) outer barrier of nuclear waste packages being considered for use in the potential geological repository at Yucca Mountain. Dry oxidation is possible at the moderately elevated temperatures expected at the container surface (323-533 K or 50-260 C). Numerical predictions of dry oxidation damage were made based on experimental data for iron and low-carbon steel and parabolic oxidation theory. The Forward Euler method was implemented to integrate the parabolic rate law for arbitrary, complex temperature histories. Assuming growth of a defect-free, adherent oxide, the surface penetration of a low-carbon steel barrier following 5000 years of exposure to a severe, but repository-relevant, temperature history is predicted to be only about 0.127 mm, less than 0.13% of the expected container thickness of 10 cm. Allowing the oxide to spall upon reaching a critical thickness increases the predicted metal penetration values, but degradation is still computed to be negligible. Thus, dry oxidation is not expected to significantly degrade the performance of thick, corrosion allowance barriers constructed of low-carbon steel

Integrating Al with NiO nano honeycomb to realize an energetic material on silicon substrate

Nano energetic materials offer improved performance in energy release, ignition, and mechanical properties compared to their bulk or micro counterparts. In this study, the authors propose an approach to synthesize an Al/NiO based nano energetic material which is fully compatible with a microsystem. A two-dimensional NiO nano honeycomb is first realized by thermal oxidation of a Ni thin film deposited onto a silicon substrate by thermal evaporation. Then the NiO nano honeycomb is integrated with an Al that is deposited by thermal evaporation to realize an Al/NiO based nano energetic material. This approach has several advantages over previous investigations, such as lower ignition temperature, enhanced interfacial contact area, reduced impurities and Al oxidation, tailored dimensions, and easier integration into a microsystem to realize functional devices. The synthesized Al/NiO based nano energetic material is characterized by scanning electron microscopy, X-ray diffraction, differential thermal analysis, and differential scanning calorimetry

Debye temperature of disordered bcc-Fe-Cr alloys

Debye temperature, TD, of Fe100-xCrx disordered alloys with 0<x<99.9 was determined from the temperature dependence of the centre shift of 57Fe Mossbauer spectra recorded in the temperature range of 80-300K. Its compositional dependence shows an interesting non-monotonous behaviour. For 0<x<~45 as well as for ~75<x<~95 the Debye temperature is enhanced relative to its value of a metallic iron, and at x=~3 there is a local maximum having a relative height of ~12% compared to a pure iron. For ~45~95 the Debye temperature is smaller than the one for the metallic iron, with a local minimum at x=~55 at which the relative decrease of TD amounts to ~12%. The first maximum coincides quite well with that found for the spin-waves stiffness coefficient, D0, while the pretty steep decrease observed for x>~95 which is indicative of a decoupling of the probe Fe atoms from the underlying chromium matrix is likely related to the spin-density waves which constitute the magnetic structure of chromium in that interval of composition. The harmonic force constant calculated from the Debye temperature of the least Fe-concentrated alloy (x>99.9) amounts to only 23% of the one characteristic of a pure chromium.Comment: 15 pages, 7 figures, 26 reference

Antiferromagnetic correlations in Fe-Cu granular alloys: the role of the surface structure

Fe precipitates in a Cufcc matrix, prepared using the Bridgeman method and with an average composition of Cu97Fe3, displayed the coexistence of ferromagnetism ~FM!, spin glass-like ~SGL! behavior and antiferromagnetic ~AFM! correlations. The two former contributions may be attributed, respectively, to the segregation of FM, a-Febcc precipitates and to the few Fe spins distributed in the matrix. The annealing procedures increased the FM contribution and, as particle growth and phase segregation took place, the SGL behavior progressively disappeared. Results from high resolution transmission electron microscopy ~HRTEM!, x-ray photoelectron spectroscopy ~XPS!, and electron energy-loss spectroscopy ~EELS! suggest that the AFM correlations are due to the a-Fe particles that show a surface layer of a few nanometers in thickness, of either FeO and/or g-Fefcc . XPS and EELS measurements confirm the presence of FeO; however, the latter is only tentatively suggested by the HRTEM analysis of the particle/matrix interfaces

Assessment techniques, database design and software facilities for thermodynamics and diffusion

The purpose of this article is to give a set of recommendations to producers of assessed thermodynamic data, who may be involved in either the critical evaluation of limited chemical systems or the creation and dissemination of larger thermodynamic databases. Also, it is hoped that reviewers and editors of scientific publications in this field will find some of the information useful. Good practice in the assessment process is essential, particularly as datasets from many different sources may be combined together into a single database. With this in mind, we highlight some problems that can arise during the assessment process and we propose a quality assurance procedure. It is worth mentioning at this point, that the provision of reliable assessed thermodynamic data relies heavily on the availability of high quality experimental information. The different software packages for thermodynamics and diffusion are described here only briefly