First-principles study of the stability,electronic and mechanical properties of Cr2N and CrN with the variation of Ni doping concentration

First-principles approach was applied to investigate the stability, electronic and mechanical properties of Cr_2-xNi_xN (x = 0, 0.083, 0.167,0.250, 0.333) and Cr_1-xNi_xN (x = 0,0.125,0.25,0.375, 0.5). The calculated formation enthalpy and mechanical stability results show that Cr_2-xNi_xN and Cr_1-xNi_xN are all stable. The bulk, shear and Young's modulus results indicate that different variation trend is observed in Cr_2-xNi_xN and Cr_1-xNi_xN with the increase of x. Base on Pugh and Pettifor criteria, Cr₂N belongs to the brittle area and the ductility of Cr_2-xNi_xN increases with the increment of x, obtain the maximum results when x = 0.333. However, CrN, which belongs to the ductile area, alloying with Ni decreases its ductility and increases its brittleness, reach the maximum brittleness when x = 0.5. The charge density difference study reveals that the doped Ni atom affects the interaction between Cr and N in Cr_2-xNi_xN and Cr_1-xNi_xN differently. Furthermore, the stress-strain curve of Cr₂N, Cr_1.833Ni_0.167N, and Cr_1.667Ni_0.333N under shear and tensile deformation shows that the ultimate stress of Cr₂N is decreased and its ductility increased. Nevertheless, the stress-strain curve of CrN, Cr_0.75Ni_0.25N, and Cr_0.5Ni_0.5N under shear and tensile deformation indicates that the strength of CrN can be enhanced and its deformation process is significantly changed when x = 0.25.     

The impact of heat treatment on the microstructure of a clay ceramic and its thermal and mechanical properties

This paper presents the results of an experimental study on the microstructure, the thermal and the mechanical properties of a clay-based ceramic used in building applications. The X-ray tomography analysis showed a layered microstructure of clay with 200 µm sheets of porosity after the extrusion process. The gas release from the dehydration, dehydroxylation and decarbonation induced a 7 vol% formation of porosity during the heat treatment of the clay-based ceramic up to 850 °C. The porosity increase and the development of metakaolin led to a 38% decrease in the thermal conductivity. On the other hand, the Young's modulus of the clay-based ceramic was conserved due to the formation of smaller pores than the 200 µm sheets of porosity. The densification and the crystallization of amorphous phases also led to a 110% increase of the Young's modulus from 850 °C to 1050 °C. The Young's modulus of the clay-based ceramic was only decreased by the β→α quartz inversion of the cooling due to sand addition. Hence, this study provided a useful insight into how the microstructure of fired clay bricks can be specifically transformed by the porosity during the heat treatment to control the thermal and mechanical properties.     

Structural and mechanical properties of YBCO‐polystyrene composites

Microcrystalline powders of yttrium barium copper oxide [YBa₂Cu₃O₇] have been prepared by conventional ceramic preparation technique. The powder belong to orthorhombic symmetry with unit cell dimensions ‘a’=3.8214 Å, ‘b’=3.8877 Å and ‘c’=11.693 Å. XRD and SEM studies revealed that its particle size is in the micrometer range. Micro composites of polystyrene with different loading of yttrium barium copper oxide fillers were prepared by melt mixing in a brabender plasticorder at a rotor speed of 60 rpm. The lattice parameters of the constituent phases are the same in all the composites. Mechanical properties such as stress–strain behavior, Young's modulus, and tensile strength were studied as a function of filler loading. Addition of filler enhances the Young's modulus of the polymer. Because of the poor filler‐matrix adhesion, tensile strength and strain at break decreases with filler loading. To explore more carefully the degree of interfacial adhesion between the two phases, the results were analyzed by using models featuring an adhesion parameter. Finally experimental results were compared with theoretical predictions. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Molecular dynamics simulation study on the structure and properties of polyimide/silica hybrid materials

A type of polyimide/silica (PI/SiO₂) copolymer model was established through the dehydration of tetraethyl orthosilicate molecules (TEOS) and bonding to a silane coupling agent. The content of SiO₂ was controlled by adjusting the number of molecules which bound to the TEOS. Finally, the silica was formed into a hybrid model (hybrid PI/SiO₂) with a small molecule embedded in the PI. The model was optimized by geometric and molecular dynamics and the changes in the model structure, Young's modulus, shear modulus, and glass-transition temperature (T _g) were analyzed. The results showed that the density and cohesive energy density of the composites could be improved by doping SiO₂ in PI. Young's modulus and shear modulus of PI/SiO₂ hybrid materials were higher than undoped PI. The tensile strength reached 568.15 MPa when the doping content was 9%. Therefore, the structure design and content control of SiO₂ was an effective way to improve the performance of a PI/SiO₂ composite. The variation of T _g and tensile strength of PI/SiO₂ hybrid composites is consistent with that of PI/SiO₂ composite synthesized in real experiment, which will be a convenient method for new material design and performance prediction. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 47335.     

Effects of B/C ratio on the structural and mechanical properties of TiBCN coating deposited by PACVD

TiBCN coating is known as a hard, self-lubricant and wear resistant coating which can be applied on industrial tools to increase their working life time under severe wear conditions. In this paper, TiBCN coatings with different B/C ratios were applied on H13 steel using plasma-assisted chemical vapor deposition from BBr₃, TiCl₄, CH₄, N₂ and H₂ reactants at 500 °C. The results signified that the introduction of B and C elements to TiN changed its preferred crystalline orientation from (200) to (111) and decreased crystal size from 12 to 9 nm as a result of the formation of amorphous phases which constrain grain growth. The addition of B and C altered the coating's nucleation and growth mechanisms and generated a strong surface etching agent of HBr which significantly changed surface morphology and roughness. Increasing flow ratio of CH₄ to BBr₃ from 0.125 to 0.25 influenced the coating's mechanical properties and increased coating's hardness from 18.1 to 23.2 GPa and Young's modulus from 296 to 334.7 GPa. Rising coating's C content remarkably improved its nano-wear resistance and the coating with the highest C content exhibited a wear volume of 1*10⁻¹⁹ m³ which was about 63% lower than that of TiN coating.     

Polystyrene-supported thiosemicarbazone–transition metal complexes: synthesis and application as heterogeneous catalysts

Functionalized polymers are found to be highly efficient in immobilizing transition metal ions. Crosslinked polystyrene supported Schiff's base complexes of metal ions such as Fe(III), Co(II), Ni(II) and Cu(II) are very effective as heterogeneous catalysts. The catalytic activity of these metal complexes has been studied in the decomposition of H₂O₂ and in the epoxidation of cyclohexene and styrene. The reactions show a first order dependence on the concentration of both the substrates and the catalyst. The influence of the degree of crosslinking of the polymer support on the rate of reactions has been studied. The metal complexes show low catalytic activity at low crosslink density (2% and 5%) but 10% crosslinked resins show higher activity. A possible mechanism for the reactions is suggested. © 1999 Society of Chemical Industry     

Low-temperature synthesis of high-entropy (Hf0.2Ti0.2Mo0.2Ta0.2Nb0.2)B2 powders combined with theoretical forecast of its elastic and thermal properties

A theoretical calculation combined with experiment was used to study high-entropy (Hf_0.2Ti_0.2Mo_0.2Ta_0.2Nb_0.2)B₂ (HEB-HfTiMoTaNb). The theoretical calculation suggested HEB-HfTiMoTaNb could be stable over a wide temperature range. Then, a novel solvothermal/molten salt-assisted borothermal reduction method was proposed to efficiently pre-disperse transitional metal atoms in a precursor and synthesize (Hf_0.2Ti_0.2Mo_0.2Ta_0.2Nb_0.2)B₂ nanoscale powders at 1573 K for 6 h, which is nearly 300 K lower than previous reports. The characterization results indicated that the as-synthesized nanoscale HEB-HfTiMoTaNb powder was hexagonal single-phase with homogeneous elements distribution and uniform size, and the oxygen content of the particles is 0.97 wt%. Simultaneously, the mechanical properties, anisotropic nature, and thermal properties of HEB-HfTiMoTaNb were investigated by density functional theory (DFT) calculations. The Cannikin's law was adopted to explain the improvement of comprehensive mechanical properties. In addition, a significant reduction of thermal conductivity was observed for HEB-HfTiMoTaNb and it only was 1/15 of the value of HfB₂. This work suggests a reliable technique for synthesis of nanosized HEB powders and discovery of high-entropy materials under the guidance of first-principle theory.     

A modeling and experimental study of the influence of twist on the mechanical properties of high‐performance fiber yarns

Little data exist on how twist changes the properties of high‐performance continuous fiber yarns. For this reason, a study was conducted to determine the influence of twist on the strength and stiffness of a variety of high‐performance continuous polymeric fiber yarns. The materials investigated include Kevlar 29®, Kevlar 49®, Kevlar 149®, Vectran HS®, Spectra 900®, and Technora®. Mechanical property tests demonstrated that the initial modulus of a yarn monotonically decreases with increasing twist. A model based on composite theory was developed to elucidate the decrease in the modulus as a function of both the degree of twist and the elastic constants of the fibers. The modulus values predicted by the model have good agreement with those measured by experiment. The radial shear modulus of the fiber, which is difficult to measure, can be derived from the regression parameter of experimental data by the use of the model. Such information should be useful for some specialized applications of fibers, for example, fiber‐reinforced composites. The experimental results show that the strength of these yarns can be improved by a slight twist. A high degree of twist damages the fibers and reduces the tensile strength of the yarn. The elongation to break of the yarns monotonically increases with the degree of twist. © 2000 John Wiley & Sons, Inc. J Appl Polym Sci 77: 1938–1949, 2000     

Characterization of the fracture behavior and viscoelastic properties of epoxy-polyamide coating reinforced with nanometer and micrometer sized ZnO particles

The mechanical and viscoelastic properties of an epoxy-polyamide coating containing nano and micro sized ZnO particles were studied. The nanocomposites were prepared at different loadings of the nano sized ZnO particles. The composites were also prepared using micro sized ZnO particles at different lambdas (lambda (λ) = PVC/CPVC). The optical properties of each nanocomposite were studied by UV–vis technique. Dynamic mechanical thermal analysis (DMTA) and micro-Vickers were used to investigate the mechanical properties of the composites. The viscoelastic properties of the composites were studied by a tensile test. The fracture morphologies of the composites were studied by a scanning electron microscope (SEM). An increase in Tg together with a decrease in cross-linking density of the composites was obtained when the coating was reinforced with the micro sized ZnO particles. On the other hand, the Tg and cross-linking density of the composites were decreased using nano sized ZnO particles. It was also found that, the Young's modulus and the fracture energy of the coating were decreased using micro and nano sized ZnO particles. The greater toughness as well as fracture energy of the composite was obtained when it was reinforced with the nano sized ZnO particles. The curing behavior of the epoxy coating was affected in the presence of the micro and nano sized ZnO particles.     

Structural,electronic, and dielectric properties of a large random network model of amorphous zeolitic imidazolate frameworks and its analogues

The amorphous zeolitic imidazolate frameworks (a-ZIFs) models and its analogues (with 918 or 810 atoms, respectively) are constructed based on a larger continuous random network (CRN) model of amorphous SiO₂ (a-SiO₂) model. The atomic, electronic, and dielectric properties of these structures, which possess different metal nodes and organic linkers, are investigated by well-defined density functional theory (DFT) calculations. The results suggest that all a-ZIFs have ultra-low dielectric constants and a large energy loss function (ELF), which suggests that they may be good candidates for electromagnetic absorptive materials. Most important, these a-ZIFs models offer a base-line model for other amorphous ZIFs for further research on models containing vacancies, defects, doping or under high pressure or high temperature.     

Effect of substrate temperature on the mechanical and tribological properties of W/WC produced by DC magnetron sputtering

W/WC bilayers were grown using the DC magnetron sputtering technique and varying substrate temperature. The mechanical and tribological behaviors were characterized using the nanoindentation and pin-on-disk techniques. The hardness and Young's modulus tended to increase, while the coefficient of friction tended to be stable with increasing substrate temperature. Moreover, better mechanical and tribological performances were observed for all of the coated systems compared with the uncoated steel. Furthermore, the inclusion of a W interlayer did not significantly influence the hardness; nevertheless, this interlayer dramatically improved the coating tribological behavior, thus producing less coating damage and decreasing the wear rate.     

Synthesis of transition metal carbides and high-entropy carbide TiZrNbHfTaC5 in self-shielding DC arc discharge plasma

The paper shows the feasibility of synthesizing micro- and nano-sized particles of binary metal carbides (Me–C) and high-entropy carbide (HEC) TiZrNbHfTaC₅ by vacuum-free electric arc method. The method is based on the effect of self-shielding of the reaction volume from atmospheric oxygen by carbon monoxide CO, which is generated during arcing in air. The synthesis results in a solid solution with a NaCl-type carbide with a cubic lattice, which simultaneously contains atoms of titanium, zirconium, niobium, hafnium, tantalum, and carbon. The lattice parameter of the HEC TiZrNbHfTaC₅ phase is ～4.532 Å that is in line with the known data on this compound. The synthesis product contains micro-sized particle agglomerates of transition metal carbides. The synthesis products also contain nano-sized particles with a shell-core structure, in which the core can consist of metal carbide (TiC, ZrC, NbC, HfC, TaC) or HEC TiZrNbHfTaC₅, and the shell is a graphite phase.     

Study of the influence of the interfacial transition zone on the elastic modulus of concrete using a triphasic model

Concrete can be considered as a three-phase composite material composed of cement matrix, aggregate particles, and interface transition zone (ITZ). Generally, the ITZ presents particular characteristics that can reduce the properties of concrete and therefore limits its performance. Thus, with such complex structures, this zone is the weakest zone of the composite. The evaluation of the effective behavior of composite using predictive models requires a consideration of this zone. In this context, an approach based on the model of double inclusion and on the Mori–Tanaka theory to predict the elastic modulus of concrete has been used. This approach will be compared with some analytical biphasic model such as Reuss model, Voigt model, the Voigt and Reus combined models, and Hashin and Shtrikman models. Many experimental results are considered in the confrontation. So the developed model predicts very satisfactorily the elastic modulus of the concrete unlike other models in which a discrepancy in the results is demonstrated in the majority of cases.     

Mechanical,hygroscopic, and thermal properties of metal particle and metal evaporated tapes and their individual layers

Mechanical and thermal properties of magnetic tapes and their individual layers strongly affect the tribology of magnetic head–tape interface and reliability of tape drives. Dynamic mechanical analysis, longitudinal creep, lateral creep, Poisson's ratio, the coefficient of hygroscopic expansion (CHE), and the coefficient of thermal expansion (CTE) tests were performed on magnetic tapes, tapes with front coat or back coat removed, substrates (with front and back coats removed), and never‐coated virgin films of the substrates. Storage modulus and loss tangent values were obtained at a frequency range from 0.016 to 28 Hz, and at a temperature range from ?50 to 150 or 210°C. Longitudinal creep tests were performed at 25°C/50% RH, 40°C/25% RH, and 55°C/10% RH for 50 h. The Poisson's ratio and lateral creep were measured at 25°C/50% RH. CHE was measured at 25°C/15–80% RH. CTE values of various samples were measured at a temperature range from 30 to 70°C. The tapes used in this research included two magnetic particle (MP) tapes and two metal evaporated (ME) tapes that were based on poly(ethylene terephthalate) and poly(ethylene naphthalate) substrates. The master curves of storage modulus and creep compliance for these samples were generated for a frequency range from 10^?20 to 10¹⁵ Hz. The effect of tape manufacturing process on the various mechanical properties of substrates was analyzed by comparing the data for the substrates (with front and back coats removed) and the never‐coated virgin films. A model based on the rule of mixtures was developed to determine the storage modulus, complex modulus, creep compliance, and CTE for the front coat and back coat of MP and ME tapes. © 2004 Wiley Periodicals, Inc. J Appl Polym Sci 92: 1319–1345, 2004     

Features of crystal structures and thermo-mechanical properties of weberites RE3NbO7 (RE=La,Nd, Sm,Eu, Gd) ceramics

The features of crystal structures, thermo-mechanical properties and their dominant mechanisms of weberites RE₃NbO₇ were studied as high-temperature oxides. We concentrated on connections between structures and thermo-mechanical properties, the influences of bond lengths, lattice distortion degrees and microstructures on these properties were estimated. The shortening of bond length and increment of bonding strength would lead to the increase of mechanical properties. The Vickers hardness (4.5-7.8 GPa) and toughness (0.5-1.6 MPa·m^1/2) of weberites RE₃NbO₇ are enhanced by grain refinement and increment of bond strength, while crystal structures, bond lengths, and lattice distortion degrees influenced their Young's modulus (100-170 GPa). Nano-indentation was applied to test the influence of microstructures on modulus and hardness. The dominant mechanisms for mechanical properties and thermal conductivity were proposed, which was conducive to properties tailoring and engineering applications of weberites RE₃NbO₇ oxides.     

Investigation of anisotropic mechanical properties of textured KSr2Nb5O15 ceramics via ab‐initio calculation and nanoindentation

Anisotropic mechanical properties of KSr₂Nb₅O₁₅ (KSN) crystals were investigated through first‐principles calculations based on density functional theory. These properties were experimentally verified via nanoindentation on textured KSN ceramics fabricated, using a reactive template grain growth method. Nanoindentation was performed in directions parallel and perpendicular to the [001] direction of samples consisting of highly oriented grains with tetragonal symmetry. Calculations revealed that Nb‐O yields a relatively strong covalent effect and Nb‐O octahedral distortions induce spontaneous polarization in the KSN crystal. The measured indentation modulus values concurred with the predictions, based on the calculated elastic constants, as indicated by an anisotropic ratio of ~10% between the 2 tested orientations. The hardness exhibited negligible anisotropy. However, the predictions revealed a pronounced anisotropy of the Young's modulus (ratio of ~40% between the [100] direction and a direction tilted by ~45° from the [001] toward the [100]).     

稀土及过渡金属氧化物改性纳米碳酸钙/天然橡胶复合材料的结构与性能

用镧、铈、钐、钬和镱稀土(Ln)氧化物(Ln2O3)及锌、钴和镍过渡金属(TM)氧化物(TMO)制备了稀土氢氧化物包覆纳米碳酸钙[NCaCO3-Ln(OH)3]和过渡金属氢氧化物包覆纳米碳酸钙[NCaCO3-TM(OH)2]。将二者分别加入100份(质量,下同)天然胶乳(NRL)中,保持体系的pH值约为12。于85℃下恒温搅拌1h。采用凝聚共沉法制备了稀土氧化物改性纳米碳酸钙/天然橡胶复合材料[NR/NCaCO3-Ln(OH)3]及过渡金属氧化物改性纳米碳酸钙/天然橡胶复合材料[NR/NCaCO3-TM(OH)2]。结果表明,所选用的Ln2O3与TMO对NCaCO3均具有优良的改性作用,对硫化胶有显著的增强作用,其中以La2O3,Sm2O3,ZnO的改性效果为佳,且三者最佳用量依次为0．50,1．00,2．5份。扫描电子显微镜分析表明。NCaCO3-La(OH)3,NCaCO3-Sm(OH)3,NCaCO3-Zn(OH)2与NRL的界面结合牢固。并形成拉丝结构。动态力学分析表明。与未改性纳米碳酸钙填充天然橡胶(NR/NCaCO3)的硫化胶相比,NR/NCaCO3-Sm(OH)3和NR/NCaCO3-Zn(OH)2硫化胶的玻璃化转变温度稍有上升,内耗也略有增大。     

An investigation into transition metal ion binding properties of silk fibers and particles using radioisotopes

Silk is a structural protein fiber that is stable over a wide pH range making it attractive for use in medical and environmental applications. Variation in amino acid composition has the potential for selective binding for ions under varying conditions. Here we report on the metal ion separation potential of Mulberry and Eri silk fibers and powders over a range of pH. Highly sensitive radiotracer probes, ⁶⁴Cu²⁺, ¹⁰⁹Cd²⁺, and ⁵⁷Co²⁺ were used to study the absorption of their respective stable metal ions Cu²⁺, Cd²⁺, and Co²⁺ into and from the silk sorbents. The total amount of each metal ion absorbed and time taken to reach equilibrium occurred in the following order: Cu²⁺ > Cd²⁺ > Co²⁺. In all cases the silk powders absorbed metal ions faster than their respective silk fibers. Intensive degumming of the fibers and powders significantly reduced the time to absorb respective metal ions and the time to reach equilibrium was reduced from hours to 5–15 min at pH 8. Once bound, 45–100% of the metal ions were released from the sorbents after exposure to pH 3 buffer for 30 min. The transition metal ion loading capacity for the silk sorbents was considerably higher than that found for commercial ion exchange resins (AG MP‐50 and AG 50W‐X2) under similar conditions. Interestingly, total Cu²⁺ bound was found to be higher than theoretically predicted values based on known specific Cu²⁺ binding sites (AHGGYSGY), suggesting that additional (new) sites for transition metal ion binding sites are present in silk fibers. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2011     

Mechanical properties of thin and thick coatings applied to various substrates. Part II. Young's modulus determination of coating materials*

To determine Young's modulus of coating materials when they are applied to substrates, theoretical and experimental analyses are performed. Significant residual stresses are generated within thin and thick coatings applied to substrates. As a result of these stresses, the bi-material strip assumes a certain curvature. The curved beam theory was used to establish the equivalent bending stiffness of bi-layer materials as functions of (a) the initial radius of curvature generated by residual stresses, (b) the mechanical radius of curvature during flexure testing, and (c) mechanical (Young's moduli) and geometrical (widths and thicknesses) characteristics of bi-layered systems. The relevant expression was transformed to a second- or third-order equation in order to calculate Young's modulus of the coating undergoing residual stresses (using models developed in Part I and by Stoney, Röll, and Inoue).     

Contrast on tensile and flexural properties of glass powder reinforced epoxy composites: Pilot study

Epoxy resin was filled with glass powder to optimize the tensile and flexural strength of the composite for structural applications by a research center in the University of Southern Queensland (USQ). To reduce costs, the center wishes to fill as much glass microspheres as possible subject to maintaining sufficient strength of the composites in structural applications. This project varies the percentage by weight of the glass powder in the composites. After casting the composites to the molds, they were cured at ambient conditions for 24 h. They were then postcured in a conventional oven and subjected to tensile and flexural tests. The contribution of the study was that if tensile and flexural properties were the most important factors to be considered in the applications of the composites, the maximum amount of glass powder can be added to the resin will be five (5) percent. It was also found that the fractured surfaces examined under scanning electron microscope were correlated with the tensile and flexural strength It is also hoped that the discussion and results in this work would not only contribute toward the development of glass powder reinforced epoxy composites with better material properties, but also useful for the investigations of tensile and flexural properties in other composites. © 2011 Wiley Periodicals, Inc. J Appl Polym Sci, 2011