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Quasi-coarse-grained dynamics (QCGD) simulations are carried out to investigate the mesoscale deformation behavior during the impact of a 20 µm pure aluminum particle onto a substrate of pure aluminum at time and length scales relevant to cold spray deposition. A rigorous analysis of the evolution of pressure, temperature, strain, flow stress and microstructure is carried out to investigate the jetting mechanisms over a range of process parameters (impact velocity and particle temperature). The QCGD simulations identify a critical role of the pressure wave propagation in the initiation of a jet, i.e. outward flow of material at the particle/substrate interface periphery (edge). Jetting is observed to initiate when the shock wave interacts with the edge and results in localized softening of the metal in this region. This localized softening enables outward flow of the material and is accompanied by a release of the pressures in the particle and the substrate at the interface. Observations of final splat microstructures of systems that showed jetting revealed several new “small” grains in the range of 2-4 µm. These grains are mainly found at the interface, suggesting that recrystallization is favored in cold sprayed impacts of aluminum.

The cold spray process utilizes a high-pressure gas jet to accelerate metallic particles to supersonic velocities, causing bonding to the substrate upon impact. The mechanical characterization of impacted particles is of great interest as their mechanical properties are strongly related to those of bulk cold-sprayed coatings. Here, in-situ micro-compression and tension results are presented from impacts in single-pass cold spray trials of as-atomized and heat-treated Al6061 powders. The effects of powder microstructure on the yield strength and ductility of individual impacts are discussed. Such observations contribute to a more fundamental understanding of the mechanical behavior of impacted metallic materials.

During the various stages of shock loading, many transient modes of deformation can activate and deactivate to affect the final state of a material. In order to fundamentally understand and optimize a shock response, researchers seek the ability to probe these modes in real-time and measure the microstructural evolutions with nanoscale resolution. Neither post-mortem analysis on recovered samples nor continuum-based methods during shock testing meet both requirements. High-speed diffraction offers a solution, but the interpretation of diffractograms suffers numerous debates and uncertainties. By atomistically simulating the shock, X-ray diffraction, and electron diffraction of three representative BCC and FCC metallic systems, we systematically isolated the characteristic fingerprints of salient deformation modes, such as dislocation slip (stacking faults), deformation twinning, and phase transformation as observed in experimental diffractograms. This study demonstrates how to use simulated diffractograms to connect the contributions from concurrent deformation modes to the evolutions of both 1D line profiles and 2D patterns for diffractograms from single crystals. Harnessing these fingerprints alongside information on local pressures and plasticity contributions facilitate the interpretation of shock experiments with cutting-edge resolution in both space and time.

Li-ion batteries function by Li intercalating into and through the layered electrode materials. Intercalation is a solid-state interaction resulting in the formation of new phases. The new observations presented here reveal that at the nanoscale the intercalation mechanism is fundamentally different from the existing models and is actually driven by nonuniform phase distributions rather than the localized Li concentration: the lithiation process is a ‘distribution-dependent’ phenomena. Direct structure imaging of 2H and 1T dual-phase microstructures in lithiated MoS2 and WS2 along with the localized chemical segregation has been demonstrated in the current study. Li, a perennial challenge for the TEM, is detected and imaged using a low-dose, direct-electron detection camera on an aberration-corrected TEM and confirmed by image simulation. This study shows the presence of fully lithiated nanoscale domains of 2D host matrix in the vicinity of Li-lean regions. This confirms the nanoscale phase formation followed by Oswald ripening, where the less-stable smaller domains dissolves at the expense of the larger and more stable phases.

Magnesium is widely regarded as an excellent structural material, primarily because it forms the basis for a range of light-weight high-strength alloys. Recently, high-strain rate deformation of magnesium has received a great deal of attention due to the complicated deformation modes that involve combinations of dislocation slip and deformation twinning. In this study, single crystal magnesium samples were shock-compressed along the c- and a-axis, then released back to ambient conditions. Post-mortem transmission electron microscopy revealed that extension twins developed for both c- and a-axis shock loading. Also, the nanoindentation hardness values for these shocked samples were compared to those for samples compressed under quasi-static conditions; it was found that the hardness decreased with increasing strain rate for both c- and a-axis loading. Molecular dynamics simulations were performed to elucidate the detailed mechanisms of deformation twinning in terms of inertial confinement of sample geometry and different stress relaxation speed between impact and lateral directions. The conversion from work-done to heat was discussed to explain the influence of shock-induced heating on the residual hardness. These results give new insights into the residual mechanical response in shock-compressed materials and may help to develop a more fundamental understanding of shock phenomena in metallic materials.

Two-dimensional titanium carbide MXenes, Ti3C2Tx, possess high surface area coupled with metallic conductivity and potential for functionalization. These properties make them especially attractive ...

Gas-atomized Al 6061 powder was studied in as-atomized, heat-treated, and homogenized conditions, and low-coverage cold spray deposits were produced from these powders to allow individual splats to be investigated. The microstructures were investigated by electron microscopy, and the mechanical behavior of the particle/splat interiors was evaluated by the compression of micropillars milled from the samples. The as-atomized and heat-treated powders exhibit cell-like solidification microstructures with Mg-Si and Fe-Al-Si secondary phases around the cell boundaries. These powders have flow stresses of ≈ 185 MPa with pronounced strain bursts due to rapid, stochastic dislocation motion confined within the cells. In the homogenized powders, the Mg-Si phase has dissolved, the Fe-Al-Si has coarsened, and the grain boundaries have unpinned. The stress–strain curves are smoother due to the dissolution of cell boundary obstacles, but the flow stress is about 30 MPa higher due to the increased solute content giving more sluggish dislocation motion. The microstructures of the splat interiors resemble those of the powders closely, but the flow stresses measured are all much higher (280-290 MPa) with little effect of powder microstructure or deposition pressure. This is consistent with the high dislocation density reaching a saturation value in all of the splats studied.

The links between loading orientation of single crystal Al and the dynamic evolution of defects (dislocations, twins, stacking faults etc.) during spallation are investigated using molecular dynamics (MD) simulations. The microstructural evolution during the shock compression of single crystal Al is observed to be primarily guided by the nucleation and evolution of Shockley partials and twin partials. The shock response and spallation behavior of single crystal Al is observed to be anisotropic and is influenced by the density of various types of dislocations during shock compression and void nucleation at the spall plane. The capability of the “quasi-coarse-grained dynamics” (QCGD) method to reproduce the MD predicted nucleation, interaction and evolution of dislocations during shock compression and spallation of single crystal Al is discussed. The QCGD method retains the relative contribution of different types of dislocations during propagation of shock compression wave, interactions of the wave and spallation of single crystal Al as predicted by MD using a fraction of representative atoms allowing the modeling of of larger sized systems for larger times.

Recent capability of chemical vapor deposition (CVD) to grow large-area and high-quality monolayer and few-layered molybdenum disulfide (MoS2) structures renders intrinsic defects such as vacancies that alter the electronic properties of these structures. As a result, density functional theory (DFT) calculations are carried out to investigate the electronic structure of various types of CVD-grown vacancy defects and the role on the strain relaxation behavior of bilayer MoS2. DFT calculations suggest that additional charge states are activated in the gap between the valence band and conduction band for the atoms neighboring the defects in the layer and in the layer above the defects. In addition, the DFT results indicate that the presence of local defects lower energy barriers for strain relaxation of bilayer MoS2 attributed to sliding between the layers. These results demonstrate the modifications of the electronic properties of 2D structures and the strain due to the presence of defects.

Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength, density, and corrosion resistance. Decades of mostly experimental research has led to a large body of knowledge of the processing-microstructure-properties linkages. But much of the existing understanding of point defects that play a significant role in the mechanical properties of titanium is based on semi-empirical rules. In this work, we present the results of a detailed self-consistent first-principles study that was developed to determine formation energies of intrinsic point defects including vacancies, self-interstitials, and extrinsic point defects, such as, interstitial and substitutional impurities/dopants. We find that most elements, regardless of size, prefer substitutional positions, but highly electronegative elements, such as C, N, O, F, S, and Cl, some of which are common impurities in Ti, occupy interstitial positions. First principles, not semi-empirical rules, can systematically predict how point defects form because of impurities in titanium. A team led by Sanjeev Nayak and Rainer Herbert at the University of Connecticut, USA, used density functional theory to model the effect of more than twenty impurities in titanium, including the first twenty chemical elements as well as transition metals commonly added to titanium. Electronegative elements such as carbon and oxygen were stable at octahedral interstitial positions in the titanium lattice, in an identical manner to interstitial titanium. In contrast, metallic impurities such as vanadium preferred substitutional sites. Finally, vacancies in the lattice only persisted if they were far enough from their interstitial titanium atom. Research into point defect formation and stability may help us control materials for advanced manufacturing processes such as 3D printing.

Molecular dynamics (MD) simulations are used to investigate the role of size and distribution of nanoscale Cu/Ta interfaces on the nucleation and evolution of defects during shock loading and spall failure of nanocrystalline (nc) Cu/Ta alloys. Cu/Ta interfaces are introduced through the embedding of Ta clusters in nc-Cu matrix. The phase stability of the embedded Ta clusters either as FCC or BCC clusters is first investigated and reveals that the FCC Ta clusters have a lower energy for diameters less than 4 nm, whereas the BCC Ta clusters have a lower energy for the larger diameters. The shock simulations are then carried out for Ta clusters with an average diameter of 1 and 3 nm and concentrations of 3.0, 6.3 and 10.0% to investigate the role of size and distribution of Cu/Ta interfaces (due to presence of clusters) on the nucleation and evolution of dislocations as well as the spall strength of the alloy. The MD simulations indicate that the Cu/Ta interfaces reduce the capability of nc-Cu to accommodate plasticity through nucleation of dislocations and create void nucleation sites during spallation. The MD simulations further reveal that the impact strengthening effects due to the presence of nanoscale Cu/Ta interfaces are strongly dependent upon the size and distribution of Ta clusters, as well as the grain size of Cu matrix. Smaller size of interfaces (cluster size), higher concentration of Ta (smaller spacing between interfaces) and larger matrix grain size render higher spall strengths of nc-Cu/Ta microstructures.

The ‘quasi-coarse-grained dynamics’ (QCGD) method is extended to model the thermodynamic behavior and the shock response of HCP Ti systems at the mesoscales by coarse-graining the atomistic microstructure using representative atoms (R-atoms) and scaled interatomic potentials. To demonstrate the capability of the QCGD method, the melting behavior of a single-crystal slab of HCP Ti and the dynamic failure (spallation) behavior of nanocrystalline systems under shock loading conditions are first investigated using molecular dynamics (MD) simulations using an embedded atom method interatomic potential for Ti. The melting simulation suggests an interplay between the nucleation and propagation of the surface-induced heterogeneous melting and the nucleation and propagation of bulk homogeneous melting of the system. In addition, the spall strengths calculated using MD at strain rates of 1010 s−1 allow the development of improved models for the strain rate dependence of the spall strength determined experimentally at 105 s−1. The QCGD method is observed to be capable of reproducing the MD-predicted kinetics of melting and the shock response and spall failure of nanocrystalline Ti systems using a coarse-grained microstructure comprising of representative atoms (R-atoms). The QCGD simulations demonstrate the ability to model the mesoscale behavior of Ti systems by modeling the shock deformation and failure due to spallation of a 1 µm × 1 µm × 2 µm sized system at strain rates of 108 s−1 to bridge the gap between MD simulations and experiments.

Molecular dynamics (MD) simulations are carried out to investigate the effects of the type and spacing of FCC/BCC interfaces on the deformation and spall behavior. The simulations are carried out using model Cu/Ta multilayers with six different types of interfaces. The results suggest that interface type can significantly affect the structure and intensity of the incoming shock wave, change the activated slip systems, alter dislocation slip and twinning behavior, affect where and how voids are nucleated during spallation and the resulting spall strength. Moreover, the above aspects are significantly affected by the interface spacing. A transition from homogeneous to heterogeneous dislocation nucleation occurs as the interface spacing is decreased to 6 nm. Depending on interface type and spacing, damage (voids) nucleation and spall failure is observed to occur not only at the Cu/Ta interfaces, but also in the weaker Cu layer interior, or even in the stronger Ta layer interior, although different mechanisms underlie each of these three distinct failure modes. These findings point to the fact that, depending on the combination of interface type and spacing, interfaces can lead to both strengthening and weakening of the Cu/Ta multilayered microstructures.

Large-scale molecular dynamics simulations are carried out to investigate the role of pre-existing dislocation loops on the shock-induced deformation and spall behavior of single-crystal Cu microstructures. This study investigates the role of loading orientation and initial density of pre-existing dislocations on the decay behavior of the Hugoniot elastic limit (HEL) as well as the damage nucleation and growth behavior during spall failure of single-crystal Cu systems. The results suggest that the presence of pre-existing dislocation loops results in a decrease of the shock wave velocity and a substantial decay of the HEL values. The increased decay behavior is attributed to the decrease in the density of Shockley partials at the shock front as the shock wave travels through the metal as compared to defect-free initial single-crystal microstructures. Similarly, the presence of pre-existing dislocations is observed to result in increased values for the spall strength as compared to defect-free initial single-crystal microstructures wherein a higher density of dislocations results in the nucleation of a larger number of smaller voids. The decay behavior of the HEL values is observed to have a power–law dependence on the shock propagation distance with the initial dislocation density as a parameter. Similarly, a power–law dependence is also proposed for the number of voids nucleated at the spall plane with a dependence on the size of the voids as well as the initial density of dislocations. The evolution of microstructure (dislocation densities and voids) for the various loading orientations and initial densities of dislocations is discussed.

Density functional theory (DFT) calculations are carried out to investigate the role of grain boundaries on the energetics related to the oxygen and hydrogen segregation-induced embrittlement in polycrystalline Ni systems. Four model grain boundary (GB) systems for nickel are chosen to investigate this effect. These model GBs are the Σ5 (012) GB, the Σ5 (013) GB, the Σ11 (113) GB, and the Σ3 (111) coherent twin boundary (CTB). The chosen GBs enable the investigation of the role of the CTB in the embrittlement and decohesion mechanisms in comparison with the other GBs. The embrittling mechanism considered here is based on the investigation of the energetics related to (a) the segregation of atoms of embrittling species (oxygen, hydrogen) at the GB; (b) the formation of vacancies due to the segregation of embrittling species at the GB; and (c) the energetics related to decohesion at the GB as a function of concentration/accumulation of the embrittling species at the GB. DFT calculations suggest that the segregation of the embrittling species and the embrittling effect are closely related to the local atomic structure of the GB and the associated excess free volume. In particular, it is found that the Σ3 (111) CTB is less prone to segregation of oxygen and hydrogen based on the binding energetics of the embrittling species. However, among all the GBs considered, the Σ3 (111) CTB is found to be most susceptible to GB decohesion and crack formation in the presence of small amounts of segregated oxygen atoms. This dual behavior of the Σ3 (111) CTB is also confirmed for the case of hydrogen as the embrittling species using DFT simulations. Thus, the segregation-resistant Σ3 (111) CTB is observed to be the most susceptible to crack formation in the presence of small amounts of segregated embrittling atoms. The energetics of segregation of the embrittling species and the effect of segregation on the vacancy formation energies and GB decohesion are discussed.

Large scale molecular dynamics (MD) simulations are carried out to investigate the failure response of nanocrystalline Mg using the EAM potential under conditions of uniaxial tensile stress and uniaxial tensile strain loading. The MD simulations are carried out at a strain rate of 109s-1 for grain sizes in the range of 10 nm to 30 nm. The effect of grain size on the strength of the metal is investigated and the critical grain size for transition to inverse Hall-Petch regime is identified.

The dynamic evolution and interaction of defects under the conditions of shock loading in nanocrystalline Al with an average grain size of 20 nm is investigated using molecular dynamics simulations for an impact velocity of 1 km/s. Four stages of defect evolution are identified during shock deformation and failure that correspond to the initial shock compression (I), the propagation of the compression wave (II), the propagation and interaction of the reflected tensile waves (III), and the nucleation, growth, and coalescence of voids (IV). The results suggest that the spall strength of the nanocrystalline Al system is attributed to a high density of Shockley partials and a slightly lower density of twinning partials (twins) in the material experiencing the peak tensile pressures.

Surface oxides formed on powder feedstocks used for cold spray deposition can play an important role in the bonding of the particles and in the development of defects in the deposit. A combination of scanning transmission electron microscopy and x-ray photoelectron spectroscopy was used to investigate the oxides formed on gas-atomized Al 6061 alloy feedstock powders. The powders were studied in the as-atomized condition and after two different thermal exposures that correspond to typical feedstock pre-treatment conditions. The surface features and internal microstructures are consistent with those reported previously for these powders. The as-atomized powders have 5.2 nm thick amorphous oxide layers, with an outer Mg-rich sub-layer and an inner Mg-lean sub-layer. Powders heat-treated at 230 °C in air exhibit slightly thicker oxide layers with a crystalline MgAl2O4 spinel outer sub-layer and an amorphous aluminum oxide inner sub-layer. Powders homogenized under Ar at 400 and 530 °C have significantly thicker (8.9 nm) oxide layers with evidence for a defect inverse spinel Al(Mg,Al)2O4 inner sub-layer between the MgAl2O4 spinel outer sub-layer and the alloy. Differences between these observations and those reported previously for oxidation of bulk alloys are explained on the basis of Mg surface segregation during the gas atomization process.

Molecular dynamics simulations are carried out to investigate the deformation response during shock compression of nanocrystalline Al microstructures at the atomic scales. The shock response is investigated for various grain sizes (18 nm–100 nm) and impact velocities (700 m/s to 1500 m/s). The simulations suggest an increase in shock front width and a decay in the velocity and the amplitude of the elastic precursor wave (Hugoniot elastic limit) as the wave travels through the microstructure. For a limited sample depth of 500 nm of polycrystalline Al, the Hugoniot elastic limit (HEL) values are higher for larger grain sizes due to a lower density of grain boundaries and higher for higher piston velocities/shock pressures. Quasi-coarse-grained dynamics (QCGD) simulations are carried out to extend this investigation of the shock response of polycrystalline microstructures to the mesoscales. The capability of QCGD simulations to reproduce the atomic scale evolution of dislocation density fractions and shock wave structures is first demonstrated for a 100 nm grain-sized Al system. The evolution of shock front width, HEL, and dislocation densities are investigated for microstructures with grain sizes ranging from 100 nm to 800 nm and system lengths ranging from 600 nm to 9.6 μm. The MD and QCGD simulations indicate that the decay behavior is attributed to the capability of the shock wave to generate Shockley partial dislocations in the compressed microstructure. The simulations indicate that grain size and impact velocities affect the rates of generation of Shockley partials and hence affect the decay of the HEL. The MD and QCGD predicted values for HEL reported here show excellent agreement with the experimentally observed sample thickness dependence for Al. An empirical model is developed to predict the HEL of Al microstructures with grain size, shock pressure and sample depth as variables.

A critical challenge in the predictive capability of materials deformation behavior under extreme environments is the availability of computational methods to model the microstructural evolution at the mesoscale. The capability of the recently-developed quasi-coarse-grained dynamics (QCGD) method to model mesoscale behavior is demonstrated for the phenomenon of supersonic impact of 20 µm sized Al particles on to an Al substrate at various impact velocities and over time and length scales relevant to cold spray deposition. The QCGD simulations are able to model the kinetics related to heat generation and dissipation, and the pressure evolution and propagation, during single particle impact over the time and length scales that are important experimentally. These simulations are able to unravel the roles of particle and substrate deformation behavior that lead to an outward/upward flow of both the particle and the substrate, which is a likely precursor for the experimentally observed jetting and bonding of the particles during cold spray impact.

The chemical vapor deposition (CVD)-grown two-dimensional molybdenum disulfide (MoS2) structures comprise of flakes of few layers with different dimensions. The top layers are relatively smaller in size than the bottom layers, resulting in the formation of edges/steps across adjacent layers. The strain response of such few-layer terraced structures is therefore likely to be different from exfoliated few-layered structures with similar dimensions without any terraces. In this study, the strain response of CVD-grown few-layered MoS2 terraced structures is investigated at the atomic scales using classic molecular dynamics (MD) simulations. MD simulations suggest that the strain relaxation of CVD-grown triangular terraced structures is observed in the vertical displacement of the atoms across the layers that results in the formation of Moiré patterns. The Moiré islands are observed to nucleate at the corners or edges of the few-layered structure and propagate inwards under both tensile and compressive strains. The nucleation of these islands is observed to happen at tensile strains of ~ 2% and at compressive strains of ~2.5%. The vertical displacements of the atoms and the dimensions of the Moiré islands predicted using the MD simulation are in excellent agreement with that observed experimentally.

This study focuses on the shock precursor decay phenomena in nanocrystalline aluminum (nc-al) atom systems using large scale molecular dynamics (MD) simulations. For this purpose, two different atom systems are considered: 1) a small 908 A thick (∼ 20 million atoms) with four different average grain sizes and 2) a large 0.5 micron thick (∼ 2 billion atoms) with three different grain sizes. To model shock wave propagation, a plate-on-plate configuration at different impact velocities between 0.7 km/s to 1.5 km/s was used. The results indicate that the effect of impact velocity on the shock precursor amplitudes decreases as the shock wave travels away from the impact plane towards the stress-free back surface. However, while smaller ( 180 A) show significant influence for all impact velocities. The combined results for both thinner and thicker atom systems showed that the precursor decay seamlessly continues across the nano-to macro-length scales, especially for the grain size of 180 A. An effort was also made to correlate defects generation in terms of dislocations to the precursor decay phenomenon.This study focuses on the shock precursor decay phenomena in nanocrystalline aluminum (nc-al) atom systems using large scale molecular dynamics (MD) simulations. For this purpose, two different atom systems are considered: 1) a small 908 A thick (∼ 20 million atoms) with four different average grain sizes and 2) a large 0.5 micron thick (∼ 2 billion atoms) with three different grain sizes. To model shock wave propagation, a plate-on-plate configuration at different impact velocities between 0.7 km/s to 1.5 km/s was used. The results indicate that the effect of impact velocity on the shock precursor amplitudes decreases as the shock wave travels away from the impact plane towards the stress-free back surface. However, while smaller ( 180 A) show significant influence for all impact velocities. The combined results for both thinner and thicker atom systems showed that the precursor decay seamlessly continues acro...

A long-standing problem in modeling of shock response of metals is the ability to model defect nucleation and evolution mechanisms during plastic deformation and failure at the mesoscales. This paper demonstrates the capability of the “quasi-coarse-grained dynamics” (QCGD) simulation method to unravel microstructural evolution of polycrystalline Al microstructures at the mesoscales. The various QCGD simulations discussed here investigate the shock response of Al microstructures comprising of grain sizes ranging from 50 nm to 3.20 µm and correspond to system sizes ranging from 150 nm to 9.6 µm, respectively. The QCGD simulations are validated by demonstrating the capability to retain atomistic characteristics of the wave propagation behavior, plastic deformation mechanisms (dislocation nucleation, dissociation/recombination behavior, dislocation interactions/reactions), evolution of damage (voids), and evolution of temperature during shock loading. The capability to unravel the mesoscale evolution of microstructure is demonstrated by investigating the effect of grain size, shock pulse and system size on the shock response and spall failure of the metal. The computed values of spall strengths predicted using the QCGD simulations agree very well with the trend predicted by MD simulations and a strain rate dependence of the spall strength is proposed that fits the experimentally available values in the literature.

Understanding the effect of grain boundaries (GBs) on the deformation and spall behavior is critical to designing materials with tailored failure responses under dynamic loading. This understanding is hampered by the lack of in situ imaging capability with the optimum spatial and temporal resolution during dynamic experiments, as well as by the scarcity of a systematic data set that correlates boundary structure to failure, especially in BCC metals. To fill in this gap in the current understanding, molecular dynamics simulations are performed on a set of 74 bi-crystals in Ta with a [110] symmetric tilt axis. Our results show a correlation between GB misorientation angle and spall strength and also highlight the importance of GB structure itself in determining the spall strength. Specifically, we find a direct correlation between the ability of the GB to plasticity deform through slip/twinning and its spall strength. Additionally, a change in the deformation mechanism from dislocation-meditated to twinning-dominated plasticity is observed as a function of misorientation angles, which results in lowered spall strengths for high-angle GBs.

The deformation and failure (spallation) behavior of Cu/Ta multilayered systems with Kurdjumov–Sachs (KS) orientation relationship is investigated at the atomic scales under shock loading conditions. Molecular dynamics (MD) simulations investigate the role of spacing between KS interfaces on the nucleation, evolution and interaction of defect structures (dislocations) in the Cu/Ta multilayered microstructures with layer thicknesses ranging from 3 nm to 47 nm. The shock compression response and failure response is investigated using the computed values of the Hugoniot elastic limit (HEL) and the spall strengths, respectively. KS interfaces serve as strong barriers to dislocation propagation and transmission across the interface and the spacing of the interfaces is observed to influence the spall behavior. The variation of the spall strength values suggests a critical interface spacing of 6 nm, below which the spall strength of the multilayered microstructure is observed to be lower than that for single-crystal Cu for the same loading conditions. The correlations between the temporal evolution of densities of various types of dislocation at the spall planes for the various microstructures and the resulting values of the spall strengths provide a clear rationale for why a microstructure results in increased/decreased spall strength values for the multiphase system.

The potential of the applicability of two-dimensional molybdenum disulfide (MoS2) structures, in various electronics, optoelectronics, and flexible devices requires a fundamental understanding of the effects of strain on the electronic, magnetic and optical properties. Particularly important is the recent capability to grow large flakes of few-layered structures using chemical vapor deposition (CVD) wherein the top layers are relatively smaller in size than the bottom layers, resulting in the presence of edges/steps across adjacent layers. This paper investigates the strain response of such suspended few-layered structures at the atomic scales using classic molecular dynamics (MD) simulations. MD simulations suggest that the suspended CVD-grown structures are able to relax the applied in-plane strain through the nucleation of ripples under both tensile and compressive loading conditions. The presence of terraced edges in these structures is the cause for the nucleation of ripples at the edges that grow towards the center of the structure under applied in-plane strains. The peak amplitudes of ripples observed are in excellent agreement with the experimental observations. The study provides critical insights into the mechanisms of strain relaxation of suspended few-layered MoS2 structures that determine the interplay between the mechanical response and the electronic properties of CVD-grown structures.

Bulk metallic glasses (BMGs) and nanocrystalline metals (NMs) have been extensively investigated due to their superior strengths and elastic limits. Despite these excellent mechanical properties, low ductility at room temperature and poor microstructural stability at elevated temperatures often limit their practical applications. Thus, there is a need for a metallic material system that can overcome these performance limits of BMGs and NMs. Here, we present novel Cu-based metal-intermetallic nanostructured composites (MINCs), which exhibit high ultimate compressive strengths (over 2 GPa), high compressive failure strain (over 20%), and superior microstructural stability even at temperatures above the glass transition temperature of Cu-based BMGs. Rapid solidification produces a unique ultra-fine microstructure that contains a large volume fraction of Cu5Zr superlattice intermetallic compound; this contributes to the high strength and superior thermal stability. Mechanical and microstructural characterizations reveal that substantial accumulation of phase boundary sliding at metal/intermetallic interfaces accounts for the extensive ductility observed.

A hybrid atomistic-continuum method comprising molecular dynamics combined with a two-temperature model (MD-TTM) is used to investigate the ultra-fast laser shock compression and spallation behavior of pure Al films. The laser material interaction, as predicted using MD-TTM models, suggests laser melting followed by the creation of a compressive shock wave that travels through the metal followed by wave reflections and interactions to initiate spallation failure. MD-TTM simulations investigate the influence of laser parameters by varying the laser fluence values from 0.5 to 13 kJ/m2 and a duration of 150 fs for the [001] orientation. The microstructural response during the various stages that lead to dynamic failure of single crystal Al is studied by characterizing the temporal evolution of the solid-liquid interface, shock wave structure, defect evolution (dislocations and stacking faults), as well as void nucleation and spall failure. The hybrid method is also used to investigate the microstructure evolution during compression and spall failure for the [110] and [111] orientations for the same laser loading conditions. The variations in the spall strengths observed for the variations in strain rates and shock pressures generated suggest that the evolution of microstructure plays an important role in determining the spall strength of the metal. The analysis of defect structures generated suggests that the spall strength is determined by the density of stair-rod partials in the microstructure simulations with the highest spall strength corresponding to the lowest number of stair-rod partials in the metal.

The role of the concentration and distribution of the Ta solute in a solid solution in the shock response and spall failure of a bulk nanocrystalline Cu (nc-Cu) system is investigated using large scale molecular dynamics (MD) simulations. The nanocrystalline Cu/Ta (nc-Cu/Ta) microstructures comprise a 16 nm grain size Cu matrix with distributions of 3.0%, 6.3%, and 10.0% Ta atoms either along the grain boundary or randomly in the Cu matrix. The shock response is investigated by identifying the modifications in the dynamic evolution of defect structures (dislocation nucleation and interactions), as well as the nucleation and evolution of voids. The MD simulations reveal the complex role of Ta in altering the spall behavior of the nc-Cu system. The presence of Ta is observed to improve the spall strengths of the nc-Cu system, and the strengthening behavior is achieved by limiting the capability to nucleate dislocations during shock compression and under tensile pressures. The highest values for spall streng...

Large scale molecular dynamics (MD) simulations are carried out to investigate the wave propagation and failure behavior of single crystal Mg under shock loading conditions. The embedded atom method interatomic potential, used to model the Mg systems, is first validated by comparing the predicted Hugoniot behavior with that observed using experiments. The first simulations are carried out to investigate the effect of loading orientation on the wave propagation and failure behavior by shock loading the system along the [0001] direction (c-axis) and the [101¯0] direction using a piston velocity of 1500 m/s. The spall strength (peak tensile pressure prior to failure) is predicted to be higher for loading along the [101¯0] direction than that predicted for loading along the [0001] direction. To investigate the effect of shock pressure on the failure behavior and spall strength of the metal, the MD simulations are carried out using piston velocities of 500 m/s, 1000 m/s, 1500 m/s, and 2000 m/s for loading alon...

The dynamic evolution and interaction of defects under the conditions of shock loading in single crystal and nanocrystalline Cu are investigated using a series of large-scale molecular dynamics simulations for an impact velocity of 1 km/s. Four stages of defect evolution are identified during shock simulations that result in deformation and failure. These stages correspond to: the initial shock compression (I); the propagation of the compression wave (II); the propagation and interaction of the reflected tensile wave (III); and the nucleation, growth, and coalescence of voids (IV). The effect of the microstructure on the evolution of defect densities during these four stages is characterized and quantified for single crystal Cu as well as nanocrystalline Cu with an average grain size of 6 nm, 10 nm, 13 nm, 16 nm, 20 nm, and 30 nm. The evolution of twin densities during the shock propagation is observed to vary with the grain size of the system and affects the spall strength of the metal. The grain sizes o...