Bentonite is planned to be used in many countries as an important barrier in high-level waste repositories. Assessment of the barrier with regard to, inter alia, its ability to hinder transport of dissolved radionuclides leaking from a damaged canister containing spent nuclear fuel, requires quantitative data about the pore structure inside bentonite. The present NMR study was made in order to determine the number of distinguishable porewater phases in compacted water-saturated samples of MX-80 bentonite and Na-montmorillonite. The samples were compacted to dry densities in the interval 0.7-1.6 g/cm3 and subsequently saturated with Milli-Q water or 0.1 M NaCl solution in equilibrium cells. The NMR measurements were performed with a high-field 270 MHz NMR spectrometer using a short inter-pulse CPMG method to study proton T1ρ relaxation. The measured relaxation curves were found to consist of one faster and one slower proton relaxation. Subsequent analysis of the data indicated that the faster relaxation was associated with interlayer (IL) water between montmorillonite unit layers, while the slower one was associated with non-interlayer (non-IL) water located outside the interlayer spaces. The results indicate for compacted samples with a dry density of ≥ 1.0 g/cm3, that Na montmorillonite contains a larger relative volume of non-IL water than the corresponding MX-80 bentonite. This in turn, suggests that the stacking number in Na-montmorillonite is smaller than in MX-80 bentonite. Changing the porewater chemistry seemed to have some effect on the non-IL water content in the Na montmorillonite but not in the MX-80 bentonite.

Glasses in the Al2O3-B2O3-Fe2O3-Na2O-SiO2 system were produced at a temperature of 1150 °C, annealed, and examined using XRD and SEM/EDX. Surfaces of same samples were additionally heat-treated and etched with HCl. The pristine samples were X-ray amorphous and rather homogeneous except the B1 sample that contained trace crystalline phases of carnegieite/nepheline and spinel. Corrosion of these glasses via an etching treatment proceeds by a conventional mechanism with damage of their surface layers, however, the B2 glass exhibits a “drop-type” microstructure after etching that suggests occurrence of liquid-liquid phase separation.

Micro-compression behavior of single crystalline Ni-base superalloy CMSX-4 has been studied especially focusing on a specimen size range comparable to the size of Ni3Al (γ’) precipitates of about 500 nm using square cross-section micro-pillar specimens. The variation in stress levels exhibited a considerable increase for smaller micro-pillar specimens with edge lengths below 2 μm. Shearing of both the Ni (γ) channels and the γ’ precipitates was observed indicating that stress levels were significant enough to cause the dislocations to cut into the γ’ precipitates at room temperatures.

The reduction of the active cell size to the nanoscale is crucial for the improvement of the phase change memory devices (PCM) based on Ge-Sb-Te (GST) alloys. The self-assembly of Au catalyzed Ge1Sb2Te4 (GST-124) nanowires (NWs) has been achieved by metal organic chemical vapor deposition. The atomic arrangement of the NWs has been investigated and the stacking sequence has been identified, by combining the direct observation by High Angle Annular Dark Field (HAADF) imaging and simulations. It has been assessed that Ge and Sb atoms can randomly occupy the same sites in the crystal lattice, despite the adverse predictions of the theoretical models elaborated for the bulk material.

Many industries have developed new materials as substitutes for lead in solid lubricants. For example, lead bronze, a Cu-Pb alloy that has been used for slide bearings, has been replaced by a Cu alloy containing sulfide. The development of Pb-free Cu alloys has received considerable attention recently. Pb and sulfide are types of solid lubricants; in particular, MoS2 (molybdenum disulfide) is a popular sulfide lubricant. This study focuses on a material that contains Cu2S. The properties of Cu2S as a solid lubricant are unknown. First principles (FP) and molecular dynamics (MD) are used to clarify the lubrication mechanism of Cu2S. The atomiclevel stable structure of Cu2S is evaluated by FP under specific sliding conditions. The Cu2S lubrication mechanism is clarified by MD using the FP results for the interatomic potential functions. It is clarified that there is a specific slip system and the Cu-S bonds that exists above and below the layers of the slip system are very strong.

VTT has implemented the demand of energy and resource efficiency in the framework of Ecodesign concept covering the whole material life cycle from material sources to material design and manufacturing, component life time optimisation and finally recycling concepts. The vision of the virtually supported Ecodesign concept is to create optimized and efficient machine and device components regarding their whole lifecycle by evolving multiscale modelling.

In this presentation we will introduce our development work within our Ecodesign concept by giving two case examples including Cu flow in electrical motor and Ni flow in waste incinerator. In the first case we will discuss raw material scarcity based design criteria, technological challenges and possibilities of Cu substitution and finally energy efficiency in system level. In the latter we will discuss multiscale modelling approach starting from raw materials and new design criteria regarding performance, life time, maintenance strategies and energy efficiency in system level operation.

Metal-assisted chemical etching (MACE) of silicon (Si) is a simple and low-cost process to fabricate Si nanostructures with varying aspect ratio and properties. In this work, we report on the structural and vibrational properties of Si nanostructures synthesized with varying metal catalyst. The morphology of the synthesized nanowires was characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The optical and vibrational properties of the Si nanostructures were studied by photoluminescence and Raman spectroscopy using three different excitation sources (UV, visible and near-infrared) and are correlated to their microstructures. We propose that the excessive injection of holes into Si at the metal-Si interface and its diffusion to the nanowire surfaces facilitate the etching of Si on these surfaces, leading to a mesoporous network of Si nanocrystallites. When etched with catalytic Au nanoparticles, “hay-stacked” mesoporous Si nanowires were obtained. The straighter nanowires etched with Ag nanoparticles, consisted of a single crystalline core with a thin porous layer that decreased in thickness towards the base of the nanowire. This difference is due to the higher catalytic activity of Au compared to Ag for H2O2 decomposition. The SERRS observed during UV and visible Raman with Ag-etched Si nanowires and near-infrared Raman with Au-etched Si nanowires is due to the presence of the sunken metal nanoparticles. In addition, we explored the influence of varying H2O2 and HF concentration as well as the influence of increased etching temperature on the resultant nanostructured Si morphology. Such Si nanostructures may be useful for a wide range of applications such as photovoltaic and biological and chemical sensing.

Mechanical strain creates strong gauge fields in graphene, offering the possibility of controlling its electronic properties. We developed a gauge field theory on a honeycomb lattice valid beyond first-order continuum elasticity. Along the way, we resolve a recent controversy on the theory of strain engineering in graphene: there are no K-point dependent gauge fields.

Mid-Infrared optofluidics based silicon sensor platforms are demonstrated. Silicon is a great candidate for mid-infrared optofluidics for the following reasons: (1) Silicon has a broad transmission window up to 7 um (2) Silicon offers CMOS compatible and monolithic fabrication (3) Silicon has high chemical resistance that can withstand high temperature, acid/base solution and organic solvents. (4) Silicon is a non-toxic environmentally friendly material. The fabricated mid-infrared optofluidic sensor can replace bulky instruments, such as FTIR, with a lab-on-a-chip system, while achieving much higher sensitivity.

The present work investigates the fabrication, thermal conductivity (TC) and rheological properties of water based carbon nanotubes (CNTs) nanofluids (NFs) prepared using a two-step method. As-received (AR) CNTs heated and the effect of heat treatment was studied using X-ray diffraction and thermogravimetric analysis. The AR-CNTs and heat-treated CNTs (HT-CNTs) were dispersed with varying concentration of surface modifiers Gum Arabic (GA) and TritonX-100 (TX) respectively. It was found that heat treatment of CNTs effectively improved the TC and influenced rheological properties of NFs. Scanning electron microscopy analysis revealed TX modified NFs showed better dispersion ability compared to GA. Surface modification of the CNTs was confirmed by Fourier Transformation Infrared (FTIR) analysis. Zeta potential measurement showed the stability region for GA modified NFs in the pH range of 5-11, whereas pH was between 9.5-10 for TX NFs. The concentration of surface modifier plays an extensive role on both TC and rheological behavior of NFs. A maximum TC enhancement of 10% with increases in viscosity around 2% for TX based HT-CNTs NFs was measured. Finally comparison of experimental TC results with the predicted values obtained from a model demonstrated inadequacy of the predictive model for CNT NFs system.

Zinc oxide (ZnO) with excellent crystallinity and large electron mobility was grown on aplane (11-20) sapphire (a-Al2O3) substrates by a new chemical vapor deposition method via the reaction between dimethylzinc (DMZn) and high-energy H2O produced by a Pt-catalyzed H2-O2 reaction. The electron mobility at room temperature increased from 30 cm2/Vs to 189 cm2/Vs with increasing film thickness from 0.1 μm to approximately 3 μm. Electron mobility increased significantly with decreasing temperature to approximately 110 – 150 K, but decreased at temperatures less than 100 K for films greater than 500 nm in thickness. On the other hand, the mobility hardly changed with temperature for films lesser than 500 nm in thickness. Based on the dependence of the electrical properties on the film thickness, the ZnO films grown on a-Al2O3 substrates are considered to consist of an interfacial layer with a high defect density (degenerate layer) generated due to a large lattice mismatch between ZnO and Al2O3 substrates and an upper layer with a low defect density.

Low-k dielectric films can be substantially damaged during plasma processing. High energy UV and VUV photons emitted by plasma play the key role in damaging the porous low-k films directly or indirectly by stimulating chemical reactions with radicals in plasma and plasma afterglow. The different ULK samples (k: 2.0-2.2, porosity: 30-50%, pore radius: 1-2 nm) were studied by exposing to five radiation sources at various wavelengths (VUV: 193 nm, 147 nm, 104-106 nm, 58.3 nm, and EUV: 13.5 nm). Time-spatial behavior of the ULK damage as a function of photons fluence was studied by FTIR spectroscopy and XRF analysis. It is shown that the degree of damage depends on wavelength of UV light. The major UV damage was observed at the wavelengths below 193 nm. The maximum damage corresponds to 147 nm while the degree of damage at 58.3 nm was much smaller. In the case of organosilicate (OSG) based ULK materials, the degree of damage, as a rule, increases with porosity. Organic low-k materials are damaged more than OSG at 193 nm, but at shorter wavelengths (147, 106, 58.3 and 13.5 nm) they are more stable than OSG. One-dimensional model for radiation absorption and dynamics of CH3 group destruction in ULK films was developed. The cross-sections of photons absorption and photo-stimulated Si-CH3 bond breaking in ULK films for 13.5 -147 nm wavelength range were derived from a combined experimental and modeling study. The obtained values allow to simulate the VUV/EUV induced modifications of low-k materials with different composition, to understand better the mechanisms of plasma damage and to generate ideas for controllable modifications of low-k materials.

In order to make high efficiency and low cost solar cell modules, the concept of third generation of photovoltaic modules have been provided. The first generation solar cell: Crystal Si solar cell including single crystal and poly-crystal Si solar cell；The second generation solar cell：Thin film solar cell including Si base thin film, CIGS, CdTe and III-V thin films; The third generation solar cell is the future high efficiency and low cost solar cell modules, such as low cost quantum dots solar cell, Si base thin film tandem and triple cell modules, III-V solar cell on Si, HIT solar cell and nanotechnology with no vacuum technique such as printable technologies and etc. This paper reviewed the advantages and disadvantages of each generation of the solar cell modules and technologies and discussed the research and development of the third generation of photovoltaic modules including the detail technology developments.

Two-photon pumping of excited exciton states in semiconductor quantum wells is a tool for realization of ultra-compact terahertz (THz) lasers based on stimulated optical transition between excited 2p and ground 1s exciton state. We show that the probability of two-photon absorption by a 2p-exciton is strongly dependent on the polarization of both photons. Variation of the threshold power for THz lasing by a factor of 5 is predicted by switching from linear to circular pumping. We calculate the polarization dependence of the THz emission and identify photon polarization configurations for achieving maximum THz photon generation quantum efficiency.

It is necessary to assess the impact of nitrate salts and their reduction products (e.g. NH3(aq)/NH4 +) contained in low-level radioactive waste generated from nuclear reprocessing process for the safety assessment of geological disposal of the waste. In the present study, sorption behavior of Ni and Pd on pumice tuff was investigated in the presence of NH3(aq)/NH4 +. Under various NH3(aq)/NH4 + concentration, pH and ionic strength conditions, distribution coefficient (Kd) of Ni and Pd on pumice tuff was determined by a batch experiment. For Ni system, the Kd values showed no significant dependence on initial NH4 + concentration ([NH4 +]ini < 1 M) in neutral pH region, which agreed with the prediction from thermodynamic data. For Pd system, the Kd values decreased with an increase of [NH4 +]ini, suggesting the formation of stable ammine complexes (Pd(NH3)m 2+ (m: 1 – 4)). The obtained Kd values for Ni and Pd were analyzed using a surface complexation model. By taking complexes predicted by thermodynamic data into account, sorption behavior of Ni and Pd in the presence of NH3(aq)/NH4 + were well explained.

The cubic perovskite SrTiO3 is an important semiconductor oxide with a band gap of 3.2 eV. It has a wide variety of applications such as: dielectric materials, photoluminescent devices, and in photocatalysis. It is conventionally obtained by the classic solid state synthesis (SS), in which TiO2 and SrCO3 react for several hours at temperatures as high as 1200 °C. Besides the high energy demand, SS is not useful for the control of physical characteristics, such as particle size and morphology, which has become essential for some of its applications. It is known that many soft and green routes can produce SrTiO3. Among them, the hydrothermal (HT) and sol-precipitation (SP) methods, as well as the molten salt synthesis (MS) are interesting not only due to their low cost and energy use, but also because of the possibility of particle size and shape control. This study compares the size and morphology of the SrTiO3 particles obtained by these three synthetic pathways. Scanning electron microscopy (SEM) was used to compare particle size and morphology, and X-ray diffraction (XRD) was used to confirm the perovskite formation as well as to determine the Scherrer’s particle size.

We report the dependences of the degrees of tri- or bi-axial orientation on strength of applied magnetic fields of modulated rotating field (MRF) for twinned ErBa2Cu3Oy (Er123) powder samples oriented in epoxy resin under various MRF conditions. Introduction of a pulverization process in the Er123 powders improved the degrees of inplane orientations, and is effective for enhancing the inplane magnetic anisotropy of Er123 grains with twin microstructure. Formation of inhomogeneous domain structure is a dominant factor of the enhancement, and the present study indicates possibility of tri- or bi-axial orientation of the twinned Er123 grains even under relatively low MRF conditions around 1 T.

This paper presents that the fine tuning of efficient fluorescence emission in a very wide range of wavelength from near-UV through visible to near-IR by control over size, structural phase, and surface of germanium nanoparticles (Ge NPs). To achieve this, we prepared two parent samples composed of NPs with different emission photon energies, and separated the NPs by emission color through a combinatorial column techniques. In the NPs obtained by the separation, the spectral line widths of each emission became very narrow. Furthermore, the absolute fluorescence quantum yields for each emission were high enough for the industrial use of fluorescence labeling tags. Another scientific impact is the finding of new family of luminescent Ge, that is, the NPs emitting the lights in the violet and green-gap wavelength regions, respectively. It is commonly believed that a broad spectral line width frequently observed from Ge NP appears due to an indirect bandgap nature inherited even in nanostructures, but the present study provides obvious experimental evidences that a broad luminescence spectrum is expressed as ensemble of different spectral lines, and can be separated into the fractions emitting the lights in each wavelength region by the appropriate post-synthetic process.