Acoustic Assessment of Microstructural Deformation Mechanisms on a Cold Rolled Cu30Zn Brass.

The relationship between acoustic parameters and the microstructure of a Cu30Zn brass plate subjected to plastic deformation was evaluated. The plate, previously annealed at 550 °C for 30 min, was cold rolled to reductions ranging from 10% to 70%. Linear ultrasonic measurements were performed on each of the nine specimens, corresponding to the nine different reductions, using the pulse-echo method to record the times of flight of longitudinal waves along the thickness axis. Subsequently, acoustic measurements were conducted to determine the nonlinear parameter ß through second harmonic generation. Microstructural analysis, carried out by X-ray diffraction, Vickers hardness testing, and optical microscopy, revealed an increase in deformation twins, reaching a maximum at 40% thickness reduction. At higher deformations, the microstructure showed the generation and proliferation of shear bands, coinciding with a decrease in the twinning structure and an increase in dislocation density. The longitudinal wave velocity exhibited a 0.9% decrease at 20% deformation, attributed to dislocations and initial twin formation, followed by a continuous increase up to 2% beyond this point, resulting from the combined effects of twinning and shear banding. The nonlinear parameter ß displayed a notable maximum, approximately one order of magnitude greater than its original value, at 40% deformation. This peak correlates with a roughly tenfold increase in twinning fault probability at the same deformation level.

The Scattering of Phonons by Infinitely Long Quantum Dislocations Segments and the Generation of Thermal Transport Anisotropy in a Solid Threaded by Many Parallel Dislocations.

A canonical quantization procedure is applied to the interaction of elastic waves-phonons-with infinitely long dislocations that can oscillate about an equilibrium, straight line, configuration. The interaction is implemented through the well-known Peach-Koehler force. For small dislocation excursions away from the equilibrium position, the quantum theory can be solved to all orders in the coupling constant. We study in detail the quantum excitations of the dislocation line and its interactions with phonons. The consequences for the drag on a dislocation caused by the phonon wind are pointed out. We compute the cross-section for phonons incident on the dislocation lines for an arbitrary angle of incidence. The consequences for thermal transport are explored, and we compare our results, involving a dynamic dislocation, with those of Klemens and Carruthers, involving a static dislocation. In our case, the relaxation time is inversely proportional to frequency, rather than directly proportional to frequency. As a consequence, the thermal transport anisotropy generated on a material by the presence of a highly-oriented array of dislocations is considerably more sensitive to the frequency of each propagating mode, and, therefore, to the temperature of the material.

Precursors to plastic failure in a numerical simulation of CuZr metallic glass.

We deform, in pure shear, a thin sample of Cu50Zr50 metallic glass using a molecular dynamics simulation up to, and including, failure. The experiment is repeated ten times in order to have average values and standard deviations. Although failure occurs at the same value of the externally imposed strain for the ten samples, there is significant sample-to-sample variation in the specific microscopic material behavior. Failure can occur along one, two, or three planes, located at the boundaries of previously formed shear bands (SBs). These SBs form shortly before failure. However, well before their formation and at external strains where plastic deformation just begins to be significant, non-affine displacement organizes itself along localized bands. The SBs subsequently form at the edges of these non-affine-displacement-bands, and present an alternating rotation-quadrupole structure, as found previously by Sopu et al (2017 Phys. Rev. Lett. 119 195503) in the case of a notched sample loaded in tension. The thickness of SBs is roughly determined by the available plastic energy. The onset of shear banding is accompanied by a sharp increase in the rate of change of the rotation angle localization, the strain localization, and the non-affine square displacement.

Linear Versus Nonlinear Acoustic Probing of Plasticity in Metals: A Quantitative Assessment.

The relative dislocation density of aluminum and copper samples is quantitatively measured using linear Resonant Ultrasound Spectroscopy (RUS). For each metallic group, four samples were prepared with different thermomechanical treatments in order to induce changes in their dislocation densities. The RUS results are compared with Nonlinear Resonant Ultrasound Spectroscopy (NRUS) as well as Second Harmonic Generation (SHG) measurements. NRUS has a higher sensitivity by a factor of two to six and SHG by 14⁻62%. The latter technique is, however, faster and simpler. As a main result, we obtain a quantitative relation between the changes in the nonlinear parameters and the dislocation density variations, which in a first approximation is a linear relation between these differences. We also present a simple theoretical expression that explains the better sensitivity to dislocation content of the nonlinear parameters with respect to the linear ones. X-Ray diffraction measurements, although intrusive and less accurate, support the acoustics results.

Propagation of elastic waves through textured polycrystals: application to ice.

The propagation of elastic waves in polycrystals is revisited, with an emphasis on configurations relevant to the study of ice. Randomly oriented hexagonal single crystals are considered with specific, non-uniform, probability distributions for their major axis. Three typical textures or fabrics (i.e. preferred grain orientations) are studied in detail: one cluster fabric and two girdle fabrics, as found in ice recovered from deep ice cores. After computing the averaged elasticity tensor for the considered textures, wave propagation is studied using a wave equation with elastic constants c=〈c〉+δc that are equal to an average plus deviations, presumed small, from that average. This allows for the use of the Voigt average in the wave equation, and velocities are obtained solving the appropriate Christoffel equation. The velocity for vertical propagation, as appropriate to interpret sonic logging measurements, is analysed in more details. Our formulae are shown to be accurate at the 0.5% level and they provide a rationale for previous empirical fits to wave propagation velocities with a quantitative agreement at the 0.07-0.7% level. We conclude that, within the formalism presented here, it is appropriate to use, with confidence, velocity measurements to characterize ice fabrics.

The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux.

The mechanism of Menshutkin reaction, NH(3) + CH(3)Cl = [CH(3)-NH(3)]+ + Cl-, has been thoroughly studied in both gas and solvent (H(2)O and cyclohexane) phase. It has been found that solvents favor the reaction, both thermodynamically and kinetically. The electronic activity that drives the mechanism of the reaction was identified, fully characterized, and associated to specific chemical events, bond forming/breaking processes, by means of the reaction electronic flux. This led to a complete picture of the reaction mechanism that was independently confirmed by natural bond-order analysis and the dual descriptor for chemical reactivity and selectivity along the reaction path.

Insights into the mechanism of an S(N)2 reaction from the reaction force and the reaction electronic flux.

The mechanism of a simple S(N)2 reaction, viz; OH(-) + CH(3)F = CH(3)OH + F(-) has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of reaction mechanisms with two different types of transition states, leading to two different products. The electronic transfer contribution of the reaction electronic flux was found to play a crucial role in this reaction. Natural bond order analysis and dual descriptor provide additional support for elucidating the mechanism of this reaction.

Surface acoustic waves in interaction with a dislocation.

A surface acoustic wave can interact with dislocations that are close to the surface. We characterize this interaction and its manifestations as scattered surface acoustic waves for different orientations with respect to the surface of an edge dislocation. For dislocations that are parallel or perpendicular to the free surface, we present an analytical result for short dislocations with respect to the wave-length that reproduce qualitatively the main features observed for dislocations of various sizes.

Multiple scattering from assemblies of dislocation walls in three dimensions. Application to propagation in polycrystals.

The attenuation of ultrasound in polycrystalline materials is modeled with grain boundaries considered as arrays of dislocation segments, a model valid for low angle mismatches. The polycrystal is thus studied as a continuous medium containing many dislocation "walls" of finite size randomly placed and oriented. Wave attenuation is blamed on the scattering by such objects, an effect that is studied using a multiple scattering formalism. This scattering also renormalizes the speed of sound, an effect that is also calculated. At low frequencies, meaning wavelengths that are long compared to grain boundary size, then attenuation is found to scale with frequency following a law that is a linear combination of quadratic and quartic terms, in agreement with the results of recent experiments performed in copper [Zhang et al., J. Acoust. Soc. Am. 116(1), 109-116 (2004)]. The prefactor of the quartic term can be obtained with reasonable values for the material under study, without adjustable parameters. The prefactor of the quadratic term can be fit assuming that the drag on the dynamics of the dislocations making up the wall is one to two orders of magnitude smaller than the value usually accepted for isolated dislocations. The quartic contribution is compared with the effect of the changes in the elastic constants from grain to grain that is usually considered as the source of attenuation in polycrystals. A complete model should include this scattering as well.