132 resultados para strengthening mechanisms

em Indian Institute of Science - Bangalore - Índia


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Free-standing Pt-aluminide (PtAl) bond coats exhibit a linear stress strain response under tensile loading and undergo brittle cleavage fracture at temperatures below the brittle-to-ductile transition temperature (BDTT). Above the BDTT, these coatings show yielding and fail in a ductile manner. In this paper, the various micromechanisms affecting the tensile fracture stress (FS) below the BDTT and yield strength (YS) above the BDTT in a PtAl bond coat have been ascertained and quantified at various temperatures. The micromechanisms have been identified by carrying out microtensile testing of stand-alone PtAl coating specimens containing different levels of Pt at temperatures between room temperature and 1100 degrees C and correlation of the corresponding fracture mechanisms with the deformation substructure in the coating. An important aspect of the influence of Pt on the tensile behavior, slip characteristics, FS/YS and BDTT in the PtAl coating has also been examined. The addition of Pt enhances the FS of the coating by Pt solid solution strengthening and imparts a concomitant increase in fracture toughness and yet causes a significant increase in the BDTT of the coating. Published by Elsevier Ltd. on behalf of Acta Materialia Inc.

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Several mechanisms have been proposed to explain the action of enzymes at the atomic level. Among them, the recent proposals involving short hydrogen bonds as a step in catalysis by Gerlt and Gassman [1] and proton transfer through low barrier hydrogen bonds (LBHBs) [2, 3] have attracted attention. There are several limitations to experimentally testing such hypotheses, Recent developments in computational methods facilitate the study of active site-ligand complexes to high levels of accuracy, Our previous studies, which involved the docking of the dinucleotide substrate UpA to the active site of RNase A [4, 5], enabled us to obtain a realistic model of the ligand-bound active site of RNase A. From these studies, based on empirical potential functions, we were able to obtain the molecular dynamics averaged coordinates of RNase A, bound to the ligand UpA. A quantum mechanical study is required to investigate the catalytic process which involves the cleavage and formation of covalent bonds. In the present study, we have investigated the strengths of some of the hydrogen bonds between the active site residues of RNase A and UpA at the ab initio quantum chemical level using the molecular dynamics averaged coordinates as the starting point. The 49 atom system and other model systems were optimized at the 3-21G level and the energies of the optimized systems were obtained at the 6-31G* level. The results clearly indicate the strengthening of hydrogen bonds between neutral residues due to the presence of charged species at appropriate positions. Such a strengthening manifests itself in the form of short hydrogen bonds and a low barrier for proton transfer. In the present study, the proton transfer between the 2'-OH of ribose (from the substrate) and the imidazole group from the H12 of RNase A is influenced by K41, which plays a crucial role in strengthening the neutral hydrogen bond, reducing the barrier for proton transfer.

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Some of the well known formulations for topology optimization of compliant mechanisms could lead to lumped compliant mechanisms. In lumped compliance, most of the elastic deformation in a mechanism occurs at few points, while rest of the mechanism remains more or less rigid. Such points are referred to as point-flexures. It has been noted in literature that high relative rotation is associated with point-flexures. In literature we also find a formulation of local constraint on relative rotations to avoid lumped compliance. However it is well known that a global constraint is easier to handle than a local constraint, by a numerical optimization algorithm. The current work presents a way of putting global constraint on relative rotations. This constraint is also simpler to implement since it uses linearized rotation at the center of finite-elements, to compute relative rotations. I show the results obtained by using this constraint oil the following benchmark problems - displacement inverter and gripper.

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The potential energy surfaces of the HCN<->HNC and LiCN<->LiNC isomerization processes were determined by ab initio theory using fully optimized triple-zeta double polarization types of basis sets. Both the MP2 corrections and the QCISD level of calculations were performed to correct for the electron correlation. Results show that electron correlation has a considerable influence on the energetics and structures. Analysis of the intramolecular bond rearrangement processes reveals that, in both cases, H (or Li+) migrates in an almost elliptic path in the plane of the molecule. In HCN<->HNC, the migrating hydrogen interacts with the in-plane pi,pi* orbitals of CN, leading to a decrease in the C-N bond order. In LiCN<->LiNC, Li+ does not interact with the corresponding pi,pi* orbitals of CN.

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The grain size dependence of the yield stress in hot rolled 99.87 pct magnesium sheets and rods was measured in the temperature range 77 K to 420 K. Hot rolling produced strong basal textures and, for a given grain size, the hot rolled material has a higher strength than extruded material. The yield strength-grain size relation in the above temperature range follows the Hall-Petch equation, and the temperature dependencies of the Hall-Petch constants σ0 and k are in support of the theory of Armstrong for hcp metals that the intercept σ0 is related to the critical resolved shear stress (CRSS) for basal slip (easy slip) and the slope k is related to the CRSS for prismatic slip (difficult slip) occurring near the grain boundaries. In the hot rolled magnesium, σ0 is larger and k is smaller than in extruded material, observations which are shown to result from strong unfavorable basal and favorable 1010 textures, respectively. Texture affects the Hall-Petch constants through its effect on the orientation factors relating them to the CRSS for the individual slip systems controlling them.

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The grain size dependencies of the yield and fracture stresses in hot rolled Mg-12.7 at % Cd alloy have been measured in the temperature range 77 to 420 K and are found to be in accordance with HalI-Petch type of equations. In hot rolled Mg-12.7 Cd alloy, the HalI-Petch intercept a w is higher than that in hot rolled magnesium, while the slope ky is comparable. The fracture is intercrystalline at 77 K, mixed mode at 300 K and ductile at 420 K. The above flow and fracture behaviours are interpreted in terms of the complimentary effects of texture hardening and solid solution strengthening.

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The reactions of terminal borylene complexes of the type [CpFe(CO)(2)(BNR2)](+) (R = `Pr, Cy) with heteroallenes have been investigated by quantum-chemical methods, in an attempt to explain the experimentally observed product distributions. Reaction with dicyclohexylcarbodiimide (CyNCNCy) gives a bis-insertion product, in which 1 equiv of carbodiimide is assimilated into each of the Fe=B and B=N double bonds to form a spirocyclic boronium system. In contrast, isocyanates (R'NCO, R' = Ph, 2,6-wXy1, CY; XYl = C6H3Me2) react to give isonitrile complexes of the type [CpFe(CO)(2)(CNR')]+, via a net oxygen abstraction (or formal metathesis) process. Both carbodiimide and socyanate substrates are shown to prefer initial attack at the Fe=B bond rather than the B=N bond of the borylene complex. Further mechanistic studies reveal that the carbodiimide reaction ultimately leads to the bis-insertion compounds [CpFe(CO)(2)C(NCy)(2)B(NCY)(2)CNR2](+), rather than to the isonitrile system [CpFe(CO)(2)(CNCy)](+), on the basis of both thermodynamic (product stability) and kinetic considerations (barrier heights). The mechanism of the initial carbodiimide insertion process is unusual in that it involves coordination of the substrate at the (borylene) ligand followed by migration of the metal fragment, rather than a more conventional process: i.e., coordination of the unsaturated substrate at the metal followed by ligand migration. In the case of isocyanate substrates, metathesis products are competitive with those from the insertion pathway. Direct, single-step metathesis reactivity to give products containing a coordinated isonitrile ligand (i.e. [CpFe(CO)(2)(CNR')](+)) is facile if initial coordination of the isocyanate at boron occurs via the oxygen donor (which is kinetically favored); insertion chemistry is feasible when the isocyanate attacks initially via the nitrogen atom. However, even in the latter case, further reaction of the monoinsertion product so formed with excess isocyanate offers a number of facile (low energetic barrier) routes which also generate ['CpFe(CO)(2)(CNR')](+), rather than the bis-insertion product [CpFe(CO)(2)C(NR')(O)B(NR')(O)CNR2](+) (i.e., the direct analogue of the observed products in the carbodiimide reaction).

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In this letter, a conclusive evidence of the operation of planar slip along with grain boundary mediated mechanisms has been reported during large strain deformation of nanocrystalline nickel. Dislocation annihilation mechanism such as mechanical recovery has been found to play an important role during the course of deformation. The evidences rely on x-ray based techniques, such as dislocation density determination and crystallographic texture measurement as well as microstructural observation by electron microscopy. The characteristic texture evolution in this case is an indication of normal slip mediated plasticity in nanocrystalline nickel.

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The variation in the tensile properties at 77 K and 300 K in warm-rolled (300 K) Cd-1% Ag alloy with deformation has been studied in longitudinal as well as transverse specimens. The low-temperature yield strength increases with warm rolling without much loss in ductility. The strength at 300 K, however, decreases with heavy warm deformation. From microstructural studies and X-ray investigations, it was observed that changes in grain size and texture occur during warm rolling. Both these changes are found to be important in deciding the tensile properties. The longitudinal and transverse strengths at 77 K vary linearly with l-frac12, where l is the average grain diameter, and thus they obey the Hall-Petch relation. The Hall-Petch slope, k, is lower in specimens with favourable lcub1013rcub texture while the intercept σo is higher when the lcub0002rcub texture is less favourable.

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Al-5 wt pct Si alloy is processed by upset forging in the temperature range 300 K to 800 K and in the strain rate range 0.02 to 200 s−1. The hardness and tensile properties of the product have been studied. A “safe” window in the strain rate-temperature field has been identified for processing of this alloy to obtain maximum tensile ductility in the product. For the above strain rate range, the temperature range of processing is 550 K to 700 K for obtaining high ductility in the product. On the basis of microstructure and the ductility of the product, the temperature-strain rate regimes of damage due to cavity formation at particles and wedge cracking have been isolated for this alloy. The tensile fracture features recorded on the product specimens are in conformity with the above damage mechanisms. A high temperature treatment above ≈600 K followed by fairly fast cooling gives solid solution strengthening in the alloy at room temperature.

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Railway wheel vibrations are caused by a number of mechanisms. Two of these are considered: (a) gravitational load reaction acting on different points of the wheel rim, as the wheel rolls on, and (b) random fluctuating forces generated at the contact patch by roughness on the mating surfaces of the wheel and rail. The wheel is idealized as a thin ring, and the analysis is limited to a single wheel rolling on a rail. It is shown that the first mechanism results in a stationary pattern of vibration, which would not radiate any sound. The acceleration caused by roughness-excited forces is much higher at higher frequencies, but is of the same order as that caused by load reaction at lower frequencies. The computed acceleration level (and hence the radiated SPL) caused by roughness is comparable with the observed values, and is seen to increase by about 10 dB for a doubling of the wagon speed. The driving point impedance of the periodic rail-sleeper system at the contact patch, which is used in the analysis, is derived in a companion paper.

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A simple graphical method is presented for velocity and acceleration analysis of complex mechanisms possessing low or high degree of complexity. The method is iterative in character and generally yields the solution within a few iterations. Several examples have been worked out to illustrate the method.

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The variation in the tensile properties at 77 K and 300 K in warm-rolled (300 K) Cd-1% Ag alloy with deformation has been studied in longitudinal as well as transverse specimens. The low-temperature yield strength increases with warm rolling without much loss in ductility. The strength at 300 K, however, decreases with heavy warm deformation. From microstructural studies and X-ray investigations, it was observed that changes in grain size and texture occur during warm rolling. Both these changes are found to be important in deciding the tensile properties. The longitudinal and transverse strengths at 77 K vary linearly with l-frac12, where l is the average grain diameter, and thus they obey the Hall-Petch relation. The Hall-Petch slope, k, is lower in specimens with favourable lcub1013rcub texture while the intercept σo is higher when the lcub0002rcub texture is less favourable.