A new class of high-temperature materials based on refractory elements was investigated with an aim to improve the energy efficiency of thermal power plants. Alloys based on Nb and Mo composed of BCC solid solution (BCCss) (Nb-Mo) and T2-silicide (Nb,Mo)5(Si,B)3 are promising candidates as high-temperature materials. Further investigation on the alloy phase equilibria of this system is required to improve the mechanical properties and oxidation resistance through optimization of the phase compositions. Cr is one candidate to modify the properties of the alloy because Cr is expected to stabilize the T2 compound phase along with B. Here, the phase equilibria among BCCss and the T2 compound are widely investigated in the Cr-Mo-Nb-Si-B system, and a BCCss-T2 two-phase microstructure is found in Mo-rich alloys. The B/Si ratio in the T2 phase increases with the Cr content, while almost no B solubility was found in BCCss. As the Si content increases in alloys, the A15 silicide phase ((Cr, Mo, Nb)3Si) and/or Laves phase appear.

Nanoindentation tests were conducted to investigate the mechanical properties of the BCCss phase of the alloys in the Cr-Mo-Nb-Si-B system. The nanohardness and reduced elastic modulus of these alloys tended to be higher with an increase in Cr.

Molybdenum sulfide hydrotreating catalysts promoted with nickel over tridimensional mesoporous silica (KIT-6 post synthesis modified with alumina) were prepared with three different chelating agents. Citric acid and EDTA (ethylenediaminetetraacetic acid) were used as typical chelates and the new suggestion, polyacrylic acid as a polymeric agent. The catalysts were synthesized by the incipient wetness impregnation method, and two different activation methods were applied to determine the correlation between the chelating agent and activation conditions. The beneficial use of chelating agents was evaluated in their performance on HDS (hydrodesulfurization) of DBT (dibenzothiophene). To determine the properties of catalysts, nitrogen physisorption, X-ray diffraction, HRTEM (high-resolution transmission electron microscopy), and TGA (thermogravimetric analysis) were used. The beneficial effect of chelating Ni during impregnation to avoid NiSx formation and thus promoting NiMoS arrangement was clearly observed in the catalytic HDS performance, and the TGA analysis of Ni-chelate complexes also confirms this theory. The catalyst with the best performance in the HDS reaction of DBT was the synthesized with citric acid and a slow rate temperature sulfidation.

The purpose of this research work is to gain a better understanding of the nanostructural properties of Molybdenum (Mo) thin films’ porosity, nanovoid heterogeneity and provide detailed quantitative data on voids volume fractions, sizes, shapes, and their preferred orientations as the growth sputtering pressure changes systematically. This knowledge shall assists in optimizing Mo film nano- and micro-structural properties as desired for solar cells applications. Therefore, two separate series of Mo thin films (∼ 0.7 μm thick) were deposited on high purity (99.999) Al-foil (10 μm thick), and Si/SiO2 substrates using direct-current (DC) planar magnetron sputtering. The sputtering pressure was varied from 0.8 mT to 12 mT, with a sputtering power density of 1.2 W/cm2. High-Resolution Scanning Electron Microscopy (HRSEM) was used to examine the Mo films’ morphology. Whereas, the Mo films’ bulk resistivity was calculated from the films’ thickness and average sheet resistance measurements using Dektak Surface Profilometer, and Four Point Probe method, respectively. Small Angle X-Ray Scattering (SAXS) technique was applied to examine the existence of nanovoids and its heterogeneity in the Mo-coated Al foils (Al/Mo). Moreover, the porosity of the Mo films as a function of sputtering pressure was studied by Transmission Electron Microscopy (TEM) on Mo-coated Si/SiO2 (Si/SiO2/Mo) substrates.

Monolayers of semiconducting transitional metal dichalcogenides (TMDC) are emerging as strong candidate materials for next generation electronic and optoelectronic devices, with applications in field-effect transistors, valleytronics, and photovoltaics. Prior studies have demonstrated strong light-matter interactions in these materials, suggesting optical control of material properties as a promising route for their functionalization. However, the electronic and structural dynamics in response to electronic excitation have not yet been fully elucidated. In this work, we use non-adiabatic quantum molecular dynamics simulations based on time-dependent density functional theory to study lattice dynamics of a model TMDC monolayer of MoSe2 after electronic excitation. The simulation results show rapid, sub-picosecond lattice response, as well as finite-size effects. Understanding the sub-picosecond atomic dynamics is important for the realization of optical control of the material properties of monolayer TMDCs, which is a hopeful, straightforward tactic for functionalizing these materials.

We report the synthesis of MoS2(1-x)Te2x by co-sputtering deposition and effect of mixture on its bandgap. The deposition was carried out at room temperature, and the sputtering power on individual MoS2 and MoTe2 targets were varied to obtain films with different compositions. Investigation with X-ray photoelectron spectroscopy confirmed the formation of Mo-Te and Mo-S bonds after post-deposition annealing (PDA), and one of the samples exhibited composition ratio of Mo:S:Te = 1:1.2:0.8 and 1:1.9:0.1 achieving 1:2 ratio of metal to chalcogen. Bandgap of MoS1.2Te0.8 and MoS1.9Te0.1 was evaluated with Tauc plot analysis from the extinction coefficient obtained by spectroscopic ellipsometry measurements. The obtained bandgaps were 1.0 eV and 1.3 eV. The resulting bandgap was lower than that of bulk MoS2 and higher than that of bulk MoTe2 suggesting mixture of both materials was achieved by co-sputtering.

The challenges of a high temperature environment impose severe material performance constraints in terms of melting point, oxidation resistance and structural functionality. In metallic systems the multiphase microstructures that can be developed in the Mo-Si-B system and Nb silicide alloys offer useful options for high temperature applications. Since the alloy compositions that exhibit the lowest oxidation rate will most likely not yield optimum mechanical properties performance, it is important to develop robust and compatible oxidation resistant coatings. An effective strategy to achieve the necessary environmental resistance is based upon the use of an integrated Mo-Si-B based coating that is applied by a pack cementation process to develop an aluminoborosilica surface and in-situ diffusion barriers with self-healing characteristics for enhanced oxidation resistance. The environmental performance requires resistance not only to high temperature oxidation, but also resistance to water vapor, CMAS (calcia-magnesia-aluminosilica) attack, hot corrosion and thermal cycling. Under these extended environmental conditions the Mo-Si-B based coating exhibits robust performance.

Layered materials are an actively pursued area of research for realizing highly scaled technologies involving both traditional device structures as well as new physics. Lately, non-equilibrium growth of 2D materials using molecular beam epitaxy (MBE) is gathering traction in the scientific community and here we aim to highlight one of its strengths, growth of abrupt heterostructures, and superlattices (SLs). In this work we present several of the firsts: first growth of MoTe2 by MBE, MoSe2 on Bi2Se3 SLs, transition metal dichalcogenide (TMD) SLs, and lateral junction between a quintuple atomic layer of Bi2Te3 and a triple atomic layer of MoTe2. Reflected high electron energy diffraction oscillations presented during the growth of TMD SLs strengthen our claim that ultrathin heterostructures with monolayer layer control is within reach.

We have used reverse nonequlibrium molecular dynamics modeling to study the impact of uniaxial stretching on the thermal conductivity of monolayer molybdenum disulfide (MoS2) and hexagonal boron nitride (h-BN). Our results predict an anomalous response of the thermal conductivity of these materials to normal strain. Thermal conductivity of h-BN increases under a tensile strain whereas thermal conductivity of MoS2 remains fairly constant. These are in striking contrast to the impact of tensile strain on the thermal conductivity of three dimensional materials whose thermal conductivity decreases under tensile strain. We investigate the mechanism responsible for this unexpected behavior by studying the impact of tensile strain on the phonon dispersion curves and group velocities of these materials.

Sodium carbonate is currently being considered as a wash-out reagent for the removal of the settled solids in the unagitated Highly Active Liquor (HAL) storage tanks at Sellafield. As the settled solids are expected to comprise mainly zirconium molybdate (ZM), this will result in a challenging feed to the Waste Vitrification Plant (WVP) containing high concentrations of both molybdenum and sodium.

In previous studies, it was shown that at high wash-out waste loadings, i.e. 10 – 12 wt% MoO3 incorporation, there was very little tolerance in ‘Ca/Zn’ base glass for extra sodium before the formation of significant separated sodium molybdate salt phase. However, higher amounts of sodium can be accommodated in borosilicate glasses if the wash-out waste loading is reduced. Further studies have now been carried out to investigate the vitrification of more representative calcined waste feeds. Both pure zirconium molybdate (ZM) and blended ZM-reprocessing waste calcines were produced from the appropriate liquor feeds. The maximum waste incorporations of these two calcines in ‘Ca/Zn’ base glass have been determined, along with a complete product quality assessment. This assessment included measuring the bulk density, degree of crystallinity, heat treatment, durability (Soxhlet and PCT), glass transition temperature, and viscosity.

We report a simple and scalable process to synthesize the core–shell nanostructure of MoS2@N-doped carbon nanosheets (MoS2@C), in which polydopamine is coated on the MoS2 surface and then carbonized. Transmission electron microscopy reveals that the as-synthesized MoS2@C possesses a nanoscopic and ultrathin layer of MoS2 sheets with a thin and conformal coating of carbon layers (∼5 nm). The MoS2@C demonstrates a superior electrochemical performance as an anode material for lithium ion batteries compared to exfoliated MoS2 sample. This unique core–shell structure is capable of excellent delivery of Li+ ion in charging–discharging process: a specific capacity as high as 1239 mA h g−1, a high rate of charging-discharging capability even at a high current rate of 10 A g−1 while retaining 597 mA h g−1, and a good cycle stability over 70 cycles at a high current rate of 2 A g−1.

Molybdenum based alloy having a nominal composition Mo–0.5Ti–0.1Zr–0.02C (wt%) popularly known as TZM alloy possess high temperature strength, high creep resistance, low coefficient of thermal expansion and high thermal conductivity. Processed TZM alloy contains TiC, ZrC and complex carbides which inhibit recrystallization at high temperatures and also improve the working conditions. In this study, the effect of sintering temperature, holding time and pressure on densification, microstructure and hardness of the spark plasma sintered TZM alloys were investigated. The sample sintered at 1575 °C for 150 second under 40 MPa exhibited the highest relative density, ∼98%. Microstructural characterization was performed by using FESEM and it was observed that TiC and ZrC dispersed through the microstructure. The average size of precipitates were measured as 7.5 and 3.5 µm for TiC and ZrC, respectively.

Graphene is not the only prominent example of two-dimensional (2D) materials. Due to their interesting combination of high mechanical strength and optical transparency, direct bandgap and atomic scale thickness transition-metal dichalcogenides (TMDCs) are an example of other materials that are now vying for the attention of the materials research community. In this article, the current state of quantum-theoretical calculations of the electronic and mechanical properties of semiconducting TMDC materials are presented. In particular, the intriguing interplay between external parameters (electric field, strain) and band structure, as well as the basic properties of heterostructures formed by vertical stacking of different 2D TMDCs are reviewed. Electrical measurements of MoS2, WS2, and WSe2 and their heterostructures, starting from simple field-effect transistors to more demanding logic circuits, high-frequency transistors, and memory devices, are also presented.

Two Mo-bearing glasses considered as candidate forms for high level waste (HLW) a uranium-graphite reactor spent nuclear fuel (SNF) reprocessing were characterized. Incorporation of Mo in sodium aluminophosphate (SAP) glass increases its tendency to devitrification with segregation of orthophosphate phases. Valence state and local environment of Mo in the materials containing ∼2 wt.% MoO3 were determined by X-ray absorption fine structure (XAFS) spectroscopy. In the quenched samples composed of major vitreous and minor AlPO4 nearly all Mo is located in the vitreous phase as [Mo6+О6] units whereas in the annealed samples Mo is partitioned among vitreous and one or two orthophosphate crystalline phases in favor of the vitreous phase. Mo predominantly exists in a hexavalent state in distorted octahedral environment. Four oxygen ions are positioned at a distance of ∼1.71-1.73 Å and two - at a distance of 2.02-2.04 Å. Minor Mo(V) is also present as indicated by a response in EPR spectra with g ≈ 1.911-1.915.

The effect of Ti addition on the density and microstructure development of MoSiBTiC alloy was investigated. Two kinds of MoSiBTiC alloys with the composition of Mo-5Si-10B-10Ti-10C (10Ti alloy) and Mo-5Si-10B-15Ti-10C (15Ti alloy) (at. %) were prepared by conventional arc-melting. The primary phase of as-cast 10Ti and 15Ti alloys was (Ti,Mo)C, and there were two eutectic phases of Moss + (Ti,Mo)C and Moss + T2 + (Ti,Mo)C in the alloys. In addition, 10Ti alloy had a Moss + T2 + (Mo,Ti)2C eutectic. There was no Moss + T2 + (Mo,Ti)2C eutectic in the 15Ti alloy, and thus it is apparent that the (Mo,Ti)2C formation was suppressed by 5 at. % Ti addition. The volume fraction of (Ti,Mo)C increased and thus the density reduced from 8.78 to 8.43 g/cm3 with the Ti addition. In all constituent phases, Ti concentration increased while Mo concentration decreased. In spite of the changes, hardness, Young’s modulus and shear modulus were hardly changed. Therefore, Ti addition seems to be effective to further lower the density without deteriorating mechanical properties of the MoSiBTiC alloy.

Alkaline earth aluminosilicate glasses (AeAS) with different MoO3 additions have been produced and assessed. MoO3 solubility increases with the equimolar substitution of smaller to larger alkaline earths and reaches 5.34 mol% in magnesium aluminosilicate glass (MAS). All visibly homogeneous glasses are X-ray amorphous, while the partially crystallised glasses exhibit some small X-ray diffraction peaks which are probably due to corresponding molybdates. The addition of MoO3 decreases glass transition and crystallisation temperatures and creates two broad Raman bands which are assigned to vibrations of MoO42‒ tetrahedra. The intensities of these bands increase along with MoO3 incorporation until the maximum solubility is reached. Electron microscopy shows that these separated particles are spherical, with sub-micron diameters and are randomly dispersed within glass. The separated phases are formed through liquid-liquid separation and thereafter crystallisation. Overall AeAS glasses look quite promising for molybdate immobilisation with MAS glasses being particularly attractive.

Three phase Mo-Mo3Si-Mo5SiB2 alloys possess excellent mechanical properties over a wide temperature range. The Mo solid solution phase is needed for balanced mechanical properties at room temperature. However, this phase suffers from catastrophic oxidation behavior at high temperatures caused by the formation and evaporation of MoO3. The oxidation resistance of three phase alloys benefits from a high volume fraction of intermetallic phases. In particular Mo5SiB2 leads to the formation of a borosilicate protective glassy layer on the material’s surface while exposed to air at elevated temperatures. Hence, it is unlikely to identify alloy compositions that will yield both optimum mechanical and oxidation performance.

Different coating systems and techniques, such as pack cementation, magnetron sputtering and plasma spraying are discussed in the literature to control the oxidation properties of Mo-based alloys. A different approach is to apply coating systems based on polymer derived ceramics (PDCs). Our present work introduces PDCs as a new type of promising and innovative oxidation-protective coatings for high temperature Mo-based alloys. After dip-coating with perhydropolysilazane (PHPS) and pyrolysis at 800 °C, dense and well-adhered SiNO ceramic layers could be achieved. These were investigated by scanning electron microscopy. Cyclic oxidation tests at 800 °C and 1100 °C were performed to investigate mass changes due to the thermal treatment. Indeed, even thin pyrolyzed PHPS layers with a thickness of around 70 nm to 175 nm protected the Mo-Si-B substrate during the initial stage of oxidation. By increasing the silicon oxide concentration at the material’s surface a first oxidation barrier was provided and thus, the strong initial mass loss could be decreased as compared to uncoated alloys. Furthermore, first results of the ongoing optimization process on PDC-coatings applied to Mo-Si-B alloys will be presented, involving the enhancement of the coating´s thickness or varying pyrolysis atmospheres.

The electronic band structures of monolayer molybdenum dichalcogenides, MoS2, MoSe2, and MoTe2 under either uniaxial or biaxial strain are calculated using first-principles calculation with the GW method. The imposed uniaxial strain is in the zigzag direction in the honeycomb lattice whereas the imposed biaxial strain is in the zigzag and armchair directions. It is found that the band gaps of these dichalcogenides almost linearly increase with the decrease of the magnitude of compressive strain, reach their maxima at some compressive strain, and then decrease almost linearly with the increase of tensile strain. It is also found their maximum band gaps are direct bandgaps.

The solubility of molybdenum in borosilicate glasses is low. The UK National Nuclear Laboratory has developed a new glass formulation containing calcium and zinc for the vitrification of high molybdenum containing waste arising from the Post Operational Clean Out of the Highly Active Storage Tanks at Sellafield that will decrease the number of product containers required, reducing both production and disposal costs. The new formulation increases the quantity of molybdenum that can be vitrified through the formation of a durable CaMoO4 phase once the solubility limit of molybdenum in the glass has been exceeded. Extensive laboratory trials confirmed the potential to increase the Mo loading significantly. Recently full scale testing has been performed on the Vitrification Test Rig using highly active liquor simulants to determine the maximum MoO3 loading that can be achieved. This paper explores the full scale testing and product quality of the glass manufactured during this study.