Nanoscale Shear Bands Research Articles

A strong and ductile biocompatible Ti40Zr25Nb25Ta5Mo5 high entropy alloy

A non-equiatomic high entropy alloy (HEA) Ti40Nb25Zr25Ta5Mo5 (at.%) was designed by replacing 5% Ta with 5% Mo in a precursor Ti40Nb25Zr25Ta10 HEA for improved mechanical properties and reduced density. The Ti40Nb25Zr25Ta5Mo5 HEA fabricated by copper mould casting exhibited a nearly equiaxed grain structure (grain size: 96 ± 16 μm), but within each equiaxed grain, dendritic structures are discernible in the backscattered electron imaging mode. These dendrites are enriched in Ta, Nb and Mo, while the inter-dendritic regions contain higher Zr and Ti. The as-cast HEA achieved tensile yield strength (σ0.2) of 976 ± 8 MPa and strain to fracture (εf) of 16.80 ± 1.86%, well above the minimum requirements of σ0.2 and εf for medical-grade titanium alloy Ti–6Al–4V (759 MPa and 10%). The formation of microscale and nanoscale shear bands and the presence of significant dislocations in the shear band boundary region played a key role in allowing this as-cast HEA to achieve the excellent combination of tensile strength and ductility. Furthermore, the HEA exhibited a lower wear rate, lower coefficient of friction and much higher corrosion resistance in Hank's solution (electrochemical assessments) than Ti–6Al–4V, making it a promising alternative biomedical alloy.

Amorphous shear band formation in elemental β-boron

We report the formation of shear-induced amorphization in elemental β‑boron (β-B) using transmission electron microscopy (TEM) and density function theory (DFT) simulations. TEM observations beneath the residual indentation of β-B revealed intragranular nanoscale shear bands along 1¯11¯ and 111 crystallographic planes, which are preceded by nucleation of dislocations. Strain map analyses of the shear band indicated that compressive strain assists in the process of bond breaking and shear strain is involved in the disassembly of icosahedral clusters by forming amorphization within a unit cell of β-B. Further DFT simulations confirmed that the deconstruction of triply fused icosahedral (B28) along 11¯0111slip system in β-B106 has the lowest shear strength leading to the formation of a kink followed by amorphization, which is in line with our experimental observations. This study illustrates the structural evolution of shear amorphization in β-B and provides the basis to improve their mechanical properties through modification of internal structure.

Metastable phase formation in europium hexaboride on compression to 187 GPa

Transition-metal and rare-earth borides are of considerable interest due to their electronic, mechanical, and magnetic properties as well as their structural stability under extreme conditions. Here, we report on a series of high-pressure Raman and x-ray diffraction experiments on the cubic rare-earth hexaboride EuB6 to an ultrahigh pressure of 187 GPa in a diamond anvil cell. In EuB6, divalent europium ions occupy the corners of the cubic structure, which encloses a rigid boron-bonded cage. So far, no structural phase transitions have been reported, while the nanoindentation studies indicate amorphization in nanoscale shear bands during plastic deformation. Our x-ray diffraction studies have revealed that the ambient cubic phase of EuB6 shows broadening and splitting of diffraction peaks starting at 72 GPa and the broadening continuing to 187 GPa. The high-pressure phase is recovered on decompression, and the Raman spectroscopy of the recovered sample from 187 GPa shows a downward frequency shift and broadening of T2g, Eg, and A1g modes of boron octahedron. The density functional theory simulations of EuB6 at 100 GPa have identified five possible lowest energy crystal structures. The experimental x-ray diffraction data at high pressures is compared with the theoretical predictions and the role of structural distortions induced by shear stresses is also discussed.

Microscopic mechanism of nanoscale shear bands in an energetic molecular crystal (α-RDX): A first-order structural phase transition

Nanoscale shear bands formed in many energetic molecular crystals upon shock compression [including 1,3,5-trinitro-$s$-triazine (RDX)] are considered as a defect-free mechanism for formation and growth of hot spots which control detonation initiation. Using classical molecular dynamics, we predict the formation of similar nanoscale shear bands in the \ensuremath{\alpha}-RDX crystal subjected to quasistatic isothermal uniaxial compression indicating a common mechanism of shear strain localization under both shock and quasistatic conditions. In the framework of the Ginzburg-Landau phenomenology coupled with the coarse-grained (CG) Helmholtz free energy of the crystal from first principles, we explore the thermodynamics of stress-induced lattice transformations under quasistatic uniaxial load. We show that the shear banding exhibits a critical behavior associated with a first-order structural phase transition with bands of localized twinning strain as transient microstructure. Analysis of the CG Helmholtz free energy suggests that the stress-induced core softening of the effective intermolecular interaction is a fundamental mechanism for a structural phase transition leading to the nanoscale shear bands.

Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX

Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX

Anisotropic strength behavior of single-crystal TATB

High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predict that detonation-like shocks produce highly reactive nanoscale shear bands in the layered crystalline explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene), but the thresholds leading to this response are poorly understood. We utilize molecular dynamics to simulate the high-rate compressive stress–strain response of TATB, with a focus on understanding flow behavior. The dependence of strength on pressure and loading axis (crystal orientation) is explored. The deformation mechanisms fall broadly into two categories, with compression along crystal layers activating a buckling/twinning mode and compression normal to the layers producing nanoscale shear bands. Despite the complexity of the underlying mechanisms, the crystal exhibits relatively straightforward stress–strain curves. Most of the crystal orientations studied show rapid strain softening following the onset of yielding, which settles to a steady flow state. Trajectories are analyzed using five metrics for local states and structural order, but most of these metrics yield similar distributions for these deformation mechanisms. On the other hand, a recently proposed measure of intramolecular strain energy is found to most cleanly distinguish between these mechanisms, while also providing a plausible connection with mechanochemically accelerated decomposition kinetics. Localization of intramolecular strain energy is found to depend strongly on crystal orientation and pressure.

Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX.

Computationally inexpensive particle-based coarse-grained (CG) models are essential for use in molecular dynamics (MD) simulations of mesoscopically slow cooperative phenomena, such as plastic deformations in solids. Molecular crystals possessing complex symmetry present enormous practical challenges for particle-based coarse-graining at molecularly resolved scales, when each molecule is in a single-site representation, and beyond. Presently, there is no published pairwise non-bonded single-site CG potential that is able to predict the space group and structure of a molecular crystal. In this paper, we present a successful coarse-graining at a molecular level from first principles of an energetic crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX) in the alpha phase, using the force-matching-based multiscale coarse-graining (MSCG/FM) approach. The new MSCG/FM model, which implements an optimal pair decomposition of the crystal Helmholtz free energy potential in molecular center-of-mass coordinates, was obtained by force-matching atomistic MD simulations of liquid, amorphous, and crystalline states and in a wide range of pressures (up to 20GPa). The MSCG/FM potentials for different pressures underwent top-down optimization to fine-tune the mechanical and thermodynamic properties, followed by consolidation into a transferable density-dependent model referred to as RDX-TC-DD (RDX True-Crystal Density-Dependent). The RDX-TC-DD model predicts accurately the crystal structure of α-RDX at room conditions and reproduces the atomistic reference system under isothermal (300K) hydrostatic compression up to 20GPa, in particular, the Pbca symmetry of α-RDX in the elastic regime. The RDX-TC-DD model was then used to simulate the plastic response of uniaxially ([100]) compressed α-RDX resulting in nanoscale shear banding, a key mechanism for plastic deformation and defect-free detonation initiation proposed for many molecular crystalline explosives. Additionally, a comparative analysis of the effect of core-softening of the RDX-TC-DD potential and the degree of molecular rigidity in the all-atom treatment suggests a stress-induced short-range softening of the effective intermolecular interaction as a fundamental cause of plastic instability in α-RDX. The reported RDX-TC-DD model and overall workflow to develop it open up possibilities to perform high quality simulation studies of molecular energetic materials under thermal and mechanical stimuli, including extreme conditions.

Vacancy-driven shear localization in silicon nitride

Vacancies play an essential role on mechanical properties of ceramics, while it is a challenge to reveal the atomistic process of vacancy-driven failure mechanism due to difficulty in characterizing the atomic defects. Here, we used hexagonal silicon nitride as a prototype ceramic and report the shear localization as a main failure mechanism, which is characterized by combining nanoindentation and scanning transmission electron microscopy. It is revealed that the intrinsic point defects in silicon nitride triggers the nanoscale shear bands on the prismatic slip plane when subjected to high stresses. The quantum mechanics simulations ascertained that the shear bands are mediated by nitrogen defects in tetragon sites during the pure shear deformation.

Non-trivial avalanches triggered by shear banding in compression of metallic glass foams

Ductile metallic glass foams (DMGFs) are a new type of structural material with a perfect combination of high strength and toughness. Owing to their disordered atomic-scale microstructures and randomly distributed macroscopic voids, the compressive deformation of DMGFs proceeds through multiple nanoscale shear bands accompanied by local fracture of cellular structures, which induces avalanche-like intermittences in stress–strain curves. In this paper, we present a statistical analysis, including distributions of avalanche size, energy dissipation, waiting times and aftershock sequence, on such a complex dynamic process, which is dominated by shear banding. After eliminating the influence of structural disorder, we demonstrate that, in contrast to the mean-field results of their brittle counterparts, scaling laws in DMGFs are characterized by different exponents. It is shown that the occurrence of non-trivial scaling behaviours is attributed to the localized plastic yielding, which effectively prevents the system from building up a long-range correlation. This accounts for the high structural stability and energy absorption performance of DMGFs. Furthermore, our results suggest that such shear banding dynamics introduce an additional characteristic time scale, which leads to a universal gamma distribution of waiting times.

Chaotic dynamics in shear-band-mediated plasticity of metallic glasses

Metallic glasses response to the mechanical stress in a complex and inhomogeneous manner with plastic strain highly localized into nanoscale shear bands. Contrary to the well-defined deformation mechanism in crystalline solids, understanding the mechanical response mechanism and its intrinsic correlation with the macroscopical plasticity in metallic glasses remains long-standing issues. Through a combination of experimental and theoretical analysis, we showed that the shear banding process in metallic glasses exhibits complex chaotic dynamics, which manifests as the existence of a torus destroyed phase diagram, a positive Lyapunov exponent and a fractional Lyapunov dimension. We also demonstrated that the experimentally observed large plasticity fluctuation of metallic glasses tested at the same conditions can be interpreted from the chaotic shear-band dynamics, which could leads to an uncertainty on the appearance of the critical condition for runaway shear banding. Physically, the chaotic shear-band dynamics arises from the interplay between structural disordering and temperature rise within the shear band. By tuning the deformation parameters, the chaotic dynamics can be transformed to a periodic orbit state corresponding to a smaller plasticity fluctuation in metallic glasses. Our results suggest that the plastic flow of metallic glasses is a complex dynamic process, which is highly sensitive to initial conditions and reminiscent of the "butterfly effect" as observed in many complex dynamic systems.

High Explosive Ignition through Chemically Activated Nanoscale Shear Bands.

Shock initiation and detonation of high explosives is considered to be controlled through hot spots, which are local regions of elevated temperature that accelerate chemical reactions. Using classical molecular dynamics, we predict the formation of nanoscale shear bands through plastic failure in shocked 1,3,5-triamino-2,4,6-trinitrobenzene high explosive crystal. By scale bridging with quantum-based molecular dynamics, we show that shear bands exhibit lower reaction barriers. While shear bands quickly cool, they remain chemically activated and support increased reaction rates without the local heating typically evoked by the hot spot paradigm. We describe this phenomenon as chemical activation through shear banding.

Structural origin for vibration-induced accelerated aging and rejuvenation in metallic glasses.

Glassy materials are nonequilibrium and their energy states have crucial influences on properties. Recent studies have shown that oscillating deformations (vibrations) can cause either accelerated aging (lowering energy) or rejuvenation (elevating energy); however, the underlying atomic mechanisms remain elusive. Using metallic glasses (MGs) as model systems, we show that the vibration-induced accelerated aging is correlated with the strain field of the stringlike atomic motions stemming from the Johari-Goldstein (β) relaxation, whereas the rejuvenation is associated with nonlinear response and the formation of nanoscale shear bands attributing to the activation of α relaxation. Both processes are affected by thermal fluctuations, which result in an optimal temperature for accelerated aging. These results suggest intrinsic correlations among relaxation dynamics, mechanical properties, and the vibration induced structural rearrangements in MGs.

Shear-band affected zone revealed by magnetic domains in a ferromagnetic metallic glass

Plastic deformation of metallic glasses (MGs) has long been considered to be confined to nanoscale shear bands, but recently an affected zone around the shear band was found. Yet, due to technical limitations, the shear-band affected zone (SBAZ), which is critical for understanding shear banding and design of ductile MGs, has yet to be precisely identified. Here, by using magnetic domains as a probe with sufficiently high sensitivity and spatial resolution, we unveil the structure of SBAZs in detail. We demonstrate that shear banding is accompanied by a micrometer-scale SBAZ with a gradient in the strain field, and multiple shear bands interact through the superimposition of SBAZs. There also exists an ultra-long-range gradual elastic stress field extending hundreds of micrometers away from the shear band. Our findings provide a comprehensive picture on shear banding and are important for elucidating the micro-mechanisms of plastic deformation in glasses.

The Critical Criterion on Runaway Shear Banding in Metallic Glasses.

The plastic flow of metallic glasses (MGs) in bulk is mediated by nanoscale shear bands, which is known to proceed in a stick-slip manner until reaching a transition state causing catastrophic failures. Such a slip-to-failure transition controls the plasticity of MGs and resembles many important phenomena in natural science and engineering, such as friction, lubrication and earthquake, therefore has attracted tremendous research interest over past decades. However, despite the fundamental and practical importance, the physical origin of this slip-to-failure transition is still poorly understood. By tracking the behavior of a single shear band, here we discover that the final fracture of various MGs during compression is triggered as the velocity of the dominant shear band rises to a critical value, the magnitude of which is independent of alloy composition, sample size, strain rate and testing frame stiffness. The critical shear band velocity is rationalized with the continuum theory of liquid instability, physically originating from a shear-induced cavitation process inside the shear band. Our current finding sheds a quantitative insight into deformation and fracture in disordered solids and, more importantly, is useful to the design of plastic/tough MG-based materials and structures.

Onset and Direction of Shear Banding Instability in Metallic Glasses

The shear banding instability occurs as the homogenous deformation in metallic glasses (MGs) develops to a critical point, at which the discontinuity in deformation rate is incipient across nano-scale shear bands. When and where the shear instability takes place is an important issue for understanding the shear band origin. However, such condition and direction of shear localization concerning the unique properties of MGs is still lacking for general stress state. In this paper, a new constitutive is introduced for MGs accounting for the pressure sensitivity, dilatancy and structural evolution; the shear banding is regarded as the appearance of instability in the constitutive description of inelastic deformation. Tying the bifurcation theory to the new constitutive, the general condition of deformation localization is derived. The shear band orientation corresponding to the easiest direction of shear instability is then obtained in dependence on pressure sensitivity, dilatancy and Poisson's ratio for MGs. The range of the predicted shear band angles is consistent with the experimental observations.

Nanostructure Formation and Amorphization in Intermetallic Compounds by Severe Plastic Deformation

Process of nanostructure formation and amorphization by high pressure torsion (HPT) were studied for various intermetallic compounds. In ZrCu after HPT deformation, optical microscopy revealed that numerous shear bands formed running nearly parallel to the shear direction. Partial amorphization was confirmed by X-ray diffraction and TEM observations. Detailed TEM observations revealed localized amorphization within the nano-scale shear bands. For HPT deformation of zone-melted Zr50Cu40Al10 the preferential amorphization of ZrCu phase was observed. On the contrary, amorphization was not observed for Ni3Al even after HPT deformation of 100 turns; the sample remained to be disordered nanocrystalline of about 50 nm. The process and mechanism of the grain refinement and amorphization will be compared and discussed for these intermetallic compounds.

Shock-induced transformations in crystalline RDX: A uniaxial constant-stress Hugoniostat molecular dynamics simulation study

Molecular dynamics (MD) simulations of uniaxial shock compression along the [100] and [001] directions in the alpha polymorph of hexahydro-1,3,5-trinitro-1,3,5-triazine (alpha-RDX) have been conducted over a wide range of shock pressures using the uniaxial constant stress Hugoniostat method [Ravelo et al., Phys. Rev. B 70, 014103 (2004)]. We demonstrate that the Hugoniostat method is suitable for studying shock compression in atomic-scale models of energetic materials without the necessity to consider the extremely large simulation cells required for an explicit shock wave simulation. Specifically, direct comparison of results obtained using the Hugoniostat approach to those reported by Thompson and co-workers [Phys. Rev. B 78, 014107 (2008)] based on large-scale MD simulations of shocks using the shock front absorbing boundary condition (SFABC) approach indicates that Hugoniostat simulations of systems containing several thousand molecules reproduced the salient features observed in the SFABC simulations involving roughly a quarter-million molecules, namely, nucleation and growth of nanoscale shear bands for shocks propagating along the [100] direction and the polymorphic alpha-gamma phase transition for shocks directed along the [001] direction. The Hugoniostat simulations yielded predictions of the Hugoniot elastic limit for the [100] shock direction consistent with SFABC simulation results.

Atomic-level view of inelastic deformation in a shock loaded molecular crystal

We use molecular dynamics to characterize the atomic-level mechanisms of plastic deformation in an organic molecular crystal under dynamical loading, namely, $\ensuremath{\alpha}$-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine shocked in the [100] direction. Plasticity for weak shocks is governed by dislocations with Burgers vectors $b=1∕2$ ⟨101⟩ gliding on {101} planes. As the shock strength is increased, we observe a gradual transition to a regime dominated by nanoscale shear bands that does not exhibit a preferred crystallographic slip and where the material becomes locally amorphous.

Nanoscale amorphous “band-like” structure induced by friction stir processing in Zr 55Cu 30Al 10Ni 5 bulk metallic glass

Friction stir processing (FSP) is successfully applied in Zr-based bulk metallic glass in this study. In the FSP specimen obtained, large defects and cracks are not present in the FSP region. The microstructure in the friction zone (FZ) exhibited an amorphous “band-like” structure with widths of 10–45 nm and a small number of nanoscale crystalline particles were observed along the “band-like” structure. We concluded that the nanoscale amorphous “band-like” structure obtained in this study is nanoscale shear bands. From this result, FSP is expected to be a useful method of processing bulk metallic glass with nanoscale shear bands to investigate the influence of shear bands on the deformation behavior of bulk metallic glass.

Dynamic evolution of nanoscale shear bands in a bulk-metallic glass

Dynamic shear-band-evolution processes in a bulk-metallic glass (BMG), an emerging class of materials, were captured by a state-of-the-art, high-speed, infrared camera. Many shear bands initiated, propagated, and arrested before the final fracture in tension, each with decreasing temperature, and shear-strain profiles. A free-volume-exhaustion mechanism was proposed to explain the phenomena. The results contribute to understanding and improving the limited ductility of BMGs, which otherwise have superior mechanical properties.