Cohesive Strength and Structural Stability of the Ni-Based Superalloys

The influence of alloying elements on the cohesive strength of metal heat-resistant alloys (HRAs) is analyzed. Special parameters are introduced to characterize the individual contribution of each alloying element. These are the partial molar cohesion energy of the matrix (χ) and the cohesive strength of the grain boundaries (η) and can be calculated by computer modeling based on the density functional theory. The calculating results of the parameters χ and η in nickel HRAs with mono– and polycrystalline structures alloyed with refractory metals are presented. The calculated data are used to select the chemical composition and develop new nickel (Ni) HRAs with superior creep-rupture properties. It is assumed that a similar approach can be used to search for alloying elements that will contribute to increasing the cohesive strength of additive objects. The resistance of coherent γ-γ’ and lamellar (raft) structures in nickel HRAs to the process of diffusion coarsening during operation is analyzed.

The estimation of energy and elastic properties of TiAlNb materials based on results of first principles calculations

The results of research of isolated TiAlNb clusters are presented. The models of isolated clusters of 27, 59, 65 atoms in size which is fragments of the bcc structure have been constructed. The models stoichiometry imitate α-, γ-, α+γ- and β-phase TiAlNb alloys. The structural, cohesive and electronic properties of these clusters have been investigated within the framework of electronic density functional theory with PBE0 functional with a set of MINI basis functions with application of Gaussian'03 and GAMESS software packages. It was found that upon transition of the cluster structure from the α- to the β-phase, the cohesion energy increases and the crystal lattice period decreases. This corresponds to an increase in the values of the structure strength and density. For the calculation of the bulk modulus were utilized value of changes in energy and volume of cluster, got in research. The bulk modulus of the isolated β-phase TiAlNb cluster is predicted. This bulk modulus near to 142.4 GPa. The result was extended to volumetric structures. The investigation showed that bulk modulus of Ti2AlNb materials near to 163.6 GPa. Comparison of calculation results with experimental values of elastic moduli of materials with similar structure and composition is carried out. The comparison revealed the agreement between the calculated values and the results of experiments. A method is proposed for evaluating the elastic properties of TiAlNb alloys based on the results of first principles calculations. Keywords: cluster, aluminide titanium, bulk modulus, computer material science.

Discrete element modeling of planetary ice analogs: mechanical behavior upon sintering

Potentially habitable icy Ocean Worlds, such as Enceladus and Europa, are scientifically compelling worlds in the solar system and high-priority exploration targets. Future robotic exploration of Enceladus and Europa by in-situ missions would require a detailed understanding of the surface material and of the complex lander-surface interactions during locomotion or sampling. To date, numerical modeling approaches that provide insights into the icy terrain’s mechanical behavior have been lacking. In this work, we present a Discrete Element Model of porous planetary ice analogs that explicitly describes the microstructure and its evolution upon sintering. The model dimension is tuned following a Pareto-optimality analysis, the model parameters’ influence on the sample strength is investigated using a sensitivity analysis, and the model parameters are calibrated to experiments using a probabilistic method. The results indicate that the friction coefficient and the cohesion energy density at the particle-scale govern the macroscopic properties of the porous ice. Our model reveals a good correspondence between the macroscopic and bond strength evolutions, suggesting that the strengthening of porous ice results from the development of a large-scale network due to inter-particle bonding. This work sheds light on the multi-scale nature of the mechanics of planetary ice analogs and points to the importance of understanding surface strength evolution upon sintering to design robust robotic systems. Graphic abstract

Features of nanocomposite powder paints spreading with the addition of aluminum oxide nanofibers

The paper studies the effect of violation of the spreading of powder paints when they are compounded with nanofibers of aluminum oxide. It is shown that with the addition of small fractions of aluminum oxide nanofibers equal to 0.05 wt%, the grains of the powder paint do not have time to wet each other, the crosslinking of the coating structure occurs up to this point, which is fixed by a characteristic granular texture. The paper also illustrates the features of the distribution of nanofibers of aluminum oxide in the coating. The increase in cohesion energy leads to a natural increase in the surface tension in the paint, which we observe in the form of the characteristic morphology of the coating. Investigation of coatings of a reference powder paint and a modified addition of aluminum oxide nanofibers) were carried out using an optical microscope. Separately, the morphology of the resin was investigated by scanning electron microscopy. Increasing the proportion of the flow agent based on acrylic compounds in the polyester resin from 0.8 to 1.8 wt% solves this problem, while the strengthening effect of nanofibers of alumina in the paint is retained.

Structures of a Phosphoryl Derivative of 4-Allyl-2,4-dihydro-3H-1,2,4-triazole-3-thione: An Illustrative Example of Conformational Polymorphism

Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, were obtained by crystallization and characterized by X-ray diffraction analysis and differential scanning calorimetry. The relative stability of polymorphic forms was estimated with DFT calculations of crystal structures and isolated molecules. It turns out, that in the first more dense polymorph with higher cohesion energy and crystal lattice energy, the molecule adopts an energetically unfavorable conformation, and forms dimers with lower H-bond strength, as compared to the second polymorph. On the other hand, in the second polymorph, the molecule adopts almost the lowest-energy conformation and forms infinite chains via strong H-bonds. The first form that seems to be more thermodynamically stable at room temperature transforms into the second form via two endothermic phase transitions; the apparent irreversibility of the transition is due to high energy difference between the molecular conformations in crystals.

Modern Powder Metallurgy: Chemical Composition Design for Improved Heat Resistant Alloys

The modern approach to the design of heat-resistant metal alloys (HRAs) is analyzed, according to which the creep rupture characteristics of an alloy are mostly determined by the strength of interatomic bonding at grain boundaries (GBs) and in the bulk of a matrix phase. The main attention is paid to the concept of “low alloying additions” to polycrystalline alloys with transition metals, because of which the cohesive strength of the GBs and the cohesion energy of the alloy matrix are increased. This approach is especially important in relation to alloys obtained by powder metallurgy, which, in the compacted state, are fine-grained polycrystals. The methodology for calculating the key parameters of the theory (the energy of impurity segregation to the grain boundaries Egb and to the free surface Efs, as well as the values of the partial molar energy of the cohesion of the alloys) from the first principles is given. The results of applying the theory to the study of Ni-, Cr- and Ti-based alloys and the development of new HRAs based on them are presented. Typical defects in the microstructures of objects obtained using additive technologies (AT) and the application efficiency of standard methods of processing powder alloys (Hot Isostatic Pressing (HIP), heat treatment (HT)) to improve the microstructure and increase the mechanical properties are considered.

Modeling the electronic structure and stability of three aluminum nitride phases

Phase transitions in aluminum nitride (AlN) were investigated by first principles total energy calculations. Three AlN crystal structures were considered: rock salt (NaCl), zinc blende and wurtzite. The cohesion energy was calculated within both GGA and LDA formalisms. According to the cohesion energy results, the ground state corresponds to the hexagonal wurtzite phase, in agreement with experimental evidence. However, the zinc blende and NaCl phases may be formed as metastable structures. To determine the energy gap the modified Becke-Johnson pseudopotential was applied, with results showing good agreement with the experimental data. The ground state structure exhibits direct electronic transitions. However, the zinc blende and NaCl phases show indirect band gap. Provided that external pressures may induce transitions from wurtzite to zinc blende or rock salt, these transitions were also investigated. Estimation of the pressure at the phase transition indicates that small pressures are needed to achieve such transitions.

Experimental Study of Tensile Properties of Styrene–Butadiene–Styrene Modified Asphalt Binders

The requirements imposed on road pavements are ever increasing nowadays, necessitating the improvement of the properties of paving materials. The most commonly used paving materials include bituminous mixtures that are composed of aggregate grains bound by a bituminous binder. The properties of bitumens can be improved by modification with polymers. Among the copolymers used for modifying bitumens, styrene–butadiene–styrene, a thermoplastic elastomer, is the most commonly used. This article presents the results of tests conducted on bitumens modified with two types of styrene–butadiene–styrene copolymer (linear and radial). Two bitumen types of different penetration grades (35/50 and 160/220) were used in the experiments. The content of styrene–butadiene–styrene added to the bitumen varied between 1% and 6%. The results of the force ductility test showed that cohesion energy can be used for qualitative evaluation of the efficiency of modification of bitumen with styrene–butadiene–styrene copolymer. The determined values of the cohesion energy were subjected to the original analysis taking into account the three characteristic elongation zones of the tested binders. The performed analyses made it possible to find a parameter whose values correlate significantly with the content of styrene–butadiene–styrene copolymer in the modified bitumen. With smaller amounts of added modifier (approximately 2%), slightly better effects were obtained in the case of linear copolymer styrene–butadiene–styrene and for larger amounts of modifier (5–6%) radial copolymer styrene–butadiene–styrene was found to be more effective. This is confirmed by the changes in the binder structure, as indicated by the penetration index (PI).

Connection of water permeability with a number of physical properties of polymers

Currently, methods for predicting the properties of polymers are very popular, since they simplify the work of synthetic chemists. Instead of lengthy and time-consuming experiments, many properties of polymers can be predicted in advance based on their chemical structure. Naturally, such tasks must be computerized so that the properties are predicted after the chemical structure of the repeating polymer unit is displayed on the display screen. This is the so-called direct task. The inverse problem is more complex and interesting. It consists in entering the intervals of the desired characteristics into the computer. Then computer synthesis of polymers possessing these characteristics are realized. The work consists in writing a computer program that allows the computer synthesis of polymers of different classes with specified intervals of water permeability. These classes include polyurethanes, polysulfones, polysulfides, polyethers and polyesters, polyamides, polyketones and polyethyrketones, polycarbonates, polyolefins, vinyl polymers, polystyrene, acrylic and methacrylic polymers. On the basis of this program, water permeability compatibility diagrams are constructed with various physical characteristics of polymers – glass transition temperature, temperature of the onset of intensive thermal degradation, cohesion energy, density, solubility parameter (Hildebrand parameter).