Dislocation Emission Research Articles

Molecular dynamics simulation of the indentation behavior of tungsten with varying crystal orientations and Berkovich indenter orientations

Molecular dynamics simulations were employed to explore the influences of the crystal orientation of tungsten (W) and the azimuthal orientation of Berkovich indenter on the mechanical response during indentation. The dislocation structures, pile-up patterns, and hardness are profoundly influenced by both the orientations. The pile-up phenomenon predominantly manifests along the perimeters of the indenter, particularly in the region where one of its facets aligns perpendicularly with a slip direction possessing a nearly horizontal inclination. The twinning and anti-twinning modes are discernible at the same time in the indented 〈011〉-oriented W. A novel anti-twinning mechanism during indentation, involving successive gliding of 1/6〈111〉 along the anti-twinning direction on the newly formed twin boundary and indent of 1/6〈111〉 for the adjacent second (121) layer, was identified. Herein, we provided a comprehensive examination of the diverse formation processes observed in ring dislocations (RDs). Apart from the "lasso" mechanism, two additional processes were elucidated: twin-induced formation and reaction-driven formation among three dislocations. Our findings furthermore indicate that the hardness of indented W is contingent upon a myriad of factors, encompassing the dominance of twinning or dislocation-mediated plasticity during deformation, the dominance of RD gliding or dislocation emission within the latter, and the probability of dislocations interacting to form 〈100〉 dislocations to hinder their sliding.

Dislocation Emission Model of Kinked Cracks in Aluminum Crystal under the Condition of Hydrogen Filling

Dislocation Emission Model of Kinked Cracks in Aluminum Crystal under the Condition of Hydrogen Filling

Plasticity tuning of thermal conductivity between nanoparticles

We study the effects of uniaxial pressure on the thermal conductivity between two nanoparticles using atomistic simulation. While the system is compressed, we analyze the evolution of contact area, the relative density, and the dislocation density. Lattice thermal conductivity is calculated by non-equilibrium molecular dynamics simulations at several stages of the compression. Despite the increment of dislocation defects, thermal conductivity increases with pressure due to the increase in relative density and contact radius. The behavior of the contact radius is compared with the Johnson–Kendall–Roberts (JKR) model. While there is good agreement at low strain, after significant plasticity, signaled by the emission of dislocations from the contact region, the discrepancy with JKR grows larger with the dislocation density. The results for thermal conductivity show good agreement with previous studies at zero strain, and a theoretical model is used to accurately explain its behavior vs strain-dependent contact radius. Both the Kapitza resistance and thermal resistance decrease with strain but with very different evolution. Simulations of a bulk sample under uniaxial strain were also carried out, allowing for a clear distinction between the role of compressive stress, which increases the conductivity, vs the role of dislocations, which decrease the conductivity. For the NP system, there is the additional role of contact area, which increases with stress and also modifies conductivity. An analytical model with a single free parameter allows for a description of all these effects and matches both our bulk and NP simulation results.

Wire-based friction stir additive manufacturing towards isotropic high-strength-ductility Al-Mg alloys

ABSTRACT The formation of eutectic Al-Mg2Al3 phases along the grain boundaries makes it difficult to improve the mechanical properties of high-magnesium-content aluminum alloys. Here, wire-based friction stir additive manufacturing(W-FSAM) was proposed as a novel solid-state additive manufacturing technology. The shearing, transport, and thermo-plasticisation processes of the deposited materials were achieved by a rotational tool and a stationary barrel. The original Mg2Al3 phases were refined and dissolved into the matrix and formed supersaturated solid solution structures. The refined grains with a diameter of 1.27 ± 0.64 μm were achieved through the dynamic recrystallization process. The components achieved isotropic mechanical properties due to the homogeneous equiaxed fine-grain structure. The ultimate tensile strength reached 415 ± 11 MPa with an elongation of 31.0 ± 2.0%, superior to the commercial 5xxx products. The enhanced strain hardening capacity was achieved by the suppressed emission of dislocations from grain boundaries and the interaction between the supersaturated solid solute atoms and mobile dislocation.

The regulation of dislocation and precipitated phase improving hydrogen embrittlement resistance of pipeline steel in high pressure hydrogen environment

In this study, the hydrogen embrittlement behavior of quenched pipeline steel tempered at 550 °C to 650 °C in a high-pressure hydrogen environment was analyzed. Hydrogen permeation tests and microstructural analyses indicated that the dislocation density of the steel decreases with increasing tempering temperature, while precipitates gradually nucleate and grow. These hydrogen traps interact with hydrogen atoms, resulting in significantly higher diffusible hydrogen content in steel tempered at 550 °C compared to that tempered at 600 °C and 650 °C. Fatigue crack growth (FCG) test results show that steel tempered at 600 °C and 650 °C exhibits significantly better hydrogen embrittlement resistance than steel tempered at 550 °C. This is primarily due to the combined effect of the high hydrogen concentration, high dislocation density and low nano carbide content in the steel tempered at 550 °C, which inhibits dislocation slip and emission, leading to high crack tip stress and rapid crack propagation. In contrast, the low dislocation density and and dispersed nano carbides in steel tempered at 600 °C and 650 °C facilitate some dislocation slip and emission, result in crack tip stress relaxation and reduced crack propagation rate. Properly controlling the initial dislocation density and increasing the density of irreversible hydrogen traps can enhance the strength of materials while improving their resistance to hydrogen embrittlement.

Effect of rare earth element Y on the crack propagation behavior of Mg alloys: A molecular dynamics simulation

The effect of the distribution and concentration of rare earth (RE) element Y, crack orientation, temperature, and strain rate on the crack propagation behavior of the Mg alloys is investigated by molecular dynamics/Monte Carlo simulations. The results show that the RE element Y tends to form locally short-range order structures in the Mg alloys, and the introduction of the RE element Y can enhance the fracture toughness of the Mg alloys. The results indicate that with the increase of Y concentration, the crack propagation mode of the Mg alloys shifts from a mode, dominated by the dislocation emissions at the crack tip and the crack cleavage propagation to a mode dominated by the solid-state amorphization and the slip of amorphous bands. In addition, the results show that the faster the strain rate, the slower the crack propagation speed, and the crack propagation resistance increases with increasing temperature.

Local heating at the running crack tip in bcc iron according to molecular dynamics

Abstract This study presents estimates of a possible temperature rise at the crack tip from three dimensional (3D) atomistic simulations of fracture via molecular dynamics (MD) technique. Simulations start from an initial temperature of 0 K. The pre-existing edge crack was loaded in tension mode I. Crack initiation in MD is accompanied by surface dislocation emissions and later by a cross slip of the emitted dislocations into other slip systems. This leads both to stress waves radiation and to local heating in the plastic zone created by these dislocations. The local heating at the crack tip in the surface layers reaches a level of 480–500 K at some atoms, but an average temperature in the plastic zone is lower and depends on a chosen crack tip zone size. In the bulk crystal, where no dislocation emission (i.e. no plastic zone) has been realized, no significant heating is observed at the crack tip. MD results at the free sample surface comply with experimental data for ferritic steels with a pre-existing notch, loaded (quasi-statically) in mode I, as well as with some continuum predictions.

The tensile behaviour of non-equi-atomic configurations of multiple elemental alloys: molecular dynamics based study

This article aims to study the effect of lattice distortion on the mechanical behavior of equi-atomic and non-equi-atomic configurations of high entropy alloys. Molecular dynamics-based simulations were performed with an embedded atomic method force field. Random alloy configuration of multiple elemental alloys (MEAs) was developed along with average atom (A-atom) configurations by modifying the embedded atom potential. The non-equi-atomic configuration of MEAs was generated by varying the contribution of Cr, Co, Fe, Cu, Ni, and Cr in pairs and all together. It was predicted from the simulations that the deformation governing mechanism, as well as the tensile strength of high entropy alloys, can be tailored by switching from equi-atomic to non-equi-atomic configurations of high entropy alloys. Increasing the composition of Cr, Fe, and Ni helps enhance the tensile strength and Young's modulus of the high entropy alloy, which is even higher than equi-atomic configurations. Partial Shockley dislocations, in conjunction with the phase change from fcc to hcp, primarily govern the deformation in the non-equi-atomic composition of MEAs. The tensile behaviour of MEAs was directly associated with the distortion present in the lattice, which was quantified with the help of the radial distribution function. It was revealed from the simulations that lattice distortion present in the random alloy configuration helps in improving the ductility of material by early onset of dislocation emission. A higher value of lattice distortion also increases the gap between the peak stress values in A-atom and random alloy configurations. The article will help develop high-entropy alloys for broader space, nuclear, defense, and energy generation applications.

Revealing the Effect of Dynamic Structural Evolution on Triple Junction Deformation Mechanism: Molecular Dynamics Simulations and an Energetic Model

Abstract Triple junction (TJ) migration is a plastic deformation mechanism in polycrystalline metals mediated by the interplay between neighboring grain boundaries (GBs). Compared with GB migration, the dynamic change of TJ structure during migration and its impact on subsequent TJ behavior is often overlooked. In this study, we explore the effect of dynamic TJ structure evolution on TJ deformation mechanism in a face-centered cubic metal Au model using molecular dynamics simulations. Our analysis reveals that the dislocation accumulation at TJ due to inconsistent disconnection nucleation from neighboring GBs can influence the stick-slip behavior of TJ migration. With the dynamic change of TJ structure, the velocity of TJ migration is gradually reduced, leading to a transition from TJ migration to dislocation emission from TJ. We have developed an energetic model to evaluate the critical stresses required for TJ migration and dislocation emission, providing an explanation of the competition between TJ migration and dislocation emission. Our findings deepen the understanding of TJ-governed plastic deformation mechanisms in polycrystalline materials.

Stick-to-slip transition characterized by nucleation and emission of dislocations and the implications in earthquake nucleation

Stick-slip friction exists widely in our life especially the occurrence of large earthquakes, but people cannot predict and control by a limited understanding of the mechanisms involved. In the present work, the whole process of stick-to-slip transition has been investigated through digital image correlation and acoustic emission. Two phases, namely, the nucleation and abrupt rupture phases have been discovered during the transition that are characterized well by nucleation and transient emission of dislocations, which may support the combination of pre-slip and cascade-up models. Based on the findings simple yet analytical expressions then have been obtained to predict the earthquake cycles consistent with available simulations and practical observations.

Effect of compositional undulation on the mechanical behavior of atomic-scale planar-faulted Ni-Mo-W films

Ni exhibits exceptional resistance to heat and corrosion, making it a sought-after material for harsh environment applications. The introduction of low interfacial energy planar defects (e.g., nanotwins and stacking faults) can greatly enhance the mechanical properties of Ni at elevated temperatures, but this strategy generally remains difficult due to Ni's high stacking fault energy (120–130 mJ/m2). Here, we apply HRSTEM, APT characterization, and DFT calculation to discover that inhomogeneous distribution of Mo atoms can facilitate the nucleation and stabilization of atomic-scale stacking faults in Ni-Mo-W thin films, in addition to the increase in global concentration. Micro-tensile experiments confirm the exceptionally high tensile strength up to 3 GPa. Post-mortem TEM analysis reveals that de-faulting followed by selective activation of dislocation emission and glide are the strength-limiting deformation mechanism. This work provides a practical strategy for designing ultrahigh strength, stable nanostructured materials by local chemical undulation.

Size-dependent mechanical responses of twinned Nanocrystalline HfNbZrTi refractory high-entropy alloy

Atomistic simulations are performed to study the size-dependent mechanical responses of HfNbZrTi refractory high-entropy alloy (RHEA) containing ultrafine grains and highly oriented twin boundaries (TBs). The strength and flow stress of nanocrystalline RHEA (NC-RHEA) under tensile loadings are explored versus decreasing grain size d. The transition from classical Hall-Petch (HP) strengthening to inverse HP softening at a critical grain size dc = 5.91 nm is attributed to the change of plastic deformation mechanisms from dislocation emission and phase transformation to grain boundary (GB) activities. Besides, the intragranular TBs considerably enhance the strength of nanotwinned RHEA (NT-RHEA); the enhancing effect reduces with decreasing twin thickness λ. As the volume fraction of GB increases with decreasing d, GB activities dominate the plasticity of NT-RHEA and cause comparable mechanical properties with NC-RHEA. Moreover, the influences of dislocation glide, phase transformation and twinning on the mechanical properties of RHEA are quantified and separately analyzed to further verify our simulation results. Findings of this study not only promote insights into the nanostructure-property relation of HfNbZrTi, but also shed the light on performance enhancement through nanostructural design.

Nano hydride precipitation-induced disappearance of yield drop in zirconium alloy at elevated temperature

Hydrogen-induced variations in mechanical behavior of zirconium alloys impose detrimental influence on nuclear fuel cladding integrity. This work reports a disappearance of intrinsic yield drop in a recrystallized zirconium alloy following hydrogen-charging treatment. Microstructure characterizations reveal that the nano-hydrides precipitation, mediated by second phase particles Zr(Fe,Cr)2 acting as hydrogen trapping sites, leads to emission of substantial dislocations in α-matrix grains due to strong strain concentrations, as identified by high-angular resolution EBSD. These mobile dislocations preserved at elevated temperatures can maintain the applied plastic strain and impede rapid dislocation multiplication as well, a conclusion validated by comparative analysis of dislocation densities prior to and near yielding stage. These findings are expected to shed light on the underlying mechanisms governing the interaction between hydrogen and microstructural defects in Zr-based nuclear fuel cladding materials.

Effect of hydrogen embrittlement on dislocation emission from a semi-elliptical surface crack tip in nanometallic materials

Effect of hydrogen embrittlement on dislocation emission from a semi-elliptical surface crack tip in nanometallic materials

An order-disorder core-shell strategy for enhanced work-hardening capability and ductility in nanostructured alloys

Nanocrystalline metallic materials have the merit of high strength but usually suffer from poor ductility and rapid grain coarsening, limiting their practical application. Here, we introduce a core-shell nanostructure in a multicomponent alloy to address these challenges simultaneously, achieving a high tensile strength of 2.65 GPa, a large uniform elongation of 17%, and a high thermal stability of 1173 K. Our strategy relies on an ordered superlattice structure that excels in dislocation accumulation, encased by a ≈3 nm disordered face-centered-cubic nanolayer acting as dislocation sources. The ordered superlattice with high anti-phase boundary energy retards dislocation motions, promoting their interaction and storage within the nanograins. The disordered interfacial nanolayer promotes dislocation emission and effectively accommodates the plastic strain at grain boundaries, preventing intergranular cracking. Consequently, the order-disorder core-shell nanostructure exhibits enhanced work-hardening capability and large ductility. Moreover, such core-shell nanostructure exhibits high coarsening resistance at elevated temperatures, enabling it high thermal stability. Such a design strategy holds promise for developing high-performance materials.

Effect of interface type on deformation mechanisms of γ-TiAl alloy under different temperatures and strain rates by molecular dynamics simulation

Crystalline interface plays a significant role in strengthening lamellar γ-TiAl alloys through reconciling the strength and ductility. Herein, the effects of temperature and strain rate on the tensile deformation of three lamellar γ-TiAl interface models are investigated by molecular dynamics simulations. The three interfaces, pseudo twin (PT), rotational boundary (RB), and true twin (TT), exhibit different tensile responses due to the different interface effects: TT interface only acts as a barrier of dislocation traversing to facilitate crack extension; PT interface acts as both dislocation barrier and emission source and has a stronger release of strain energy than TT interface, retarding the crack extension; RB interface can retard and resist crack extension due to the blunting and deflection of the crack tip and the best interface geometry compatibility. The defect evolution indicates that the elevated temperature suppresses dislocation propagation at low strain rate, while the high strain rate causes small lamellar stacking faults and slit-shaped holes along tensile direction at low temperature. In addition, the dual conditions of high strain rate and low temperature induce the phase transition from FCC to BCC and then BCC to HCP. These findings provide a specific insight to understand the atomistic mechanism of interface-mediated deformation.

Understanding crack growth within the γ′ Fe4N layer in a nitrided low carbon steel during monotonic and cyclic tensile testing

Nitriding is a cost-effective method to realize simultaneous improvements in tensile and fatigue properties and resistance to abrasion and corrosion. Previous studies reported that nitriding pure Fe enhances tensile strength by ~ 70% and fatigue limit by ~ 200%. It is due to the increase in surface hardness caused by the formation of γ′(Fe4N) and ε(Fe2-3N) nitrogen-containing intermetallic compound phases. However, the intermetallic compound layer is prone to brittle-like cracking. To better design nitrided steels, it is crucial to identify the crack growth mechanisms via analysis of the microstructural crack growth paths within the ~ 4–6 µm thick nitride layer. In the current work, we statistically evaluate the crack propagation behavior in the γ′ Fe4N layer during monotonic and cyclic tensile deformation in nitrided low-carbon steel (0.1 wt% C). Since nitriding typically results in the formation of columnar grains, the effect of morphology needs to be clarified. To this end, the steel was shot-peened and subsequently nitrided to promote equiaxed nitride grains morphology (~ 16% increase). Crack growth paths were comparatively evaluated for multiple cracks, and no significant effect of nitride morphology was observed. {100}γ′ is the predominant transgranular crack path in the monotonic tensile tested specimen, followed by {111}γ′. It is despite the elastic modulus of {111}γ′ < {100}γ′. This contrary behavior is explained by {100}γ′ plane having the lowest surface energy (density functional theory calculations). In the cyclic tensile loaded specimen, experiments revealed that transgranular cracking along {100}γ′ (cracking via symmetric dislocation emission) or {111}γ′ (slip plane cracking) is equally likely.Graphical abstract

Shear response of 〈110〉 asymmetric tilt grain boundaries in BCC-Fe

The present study investigated the effect of shear load on the 110 asymmetric tilt grain boundaries of body-centered cubic iron with molecular dynamics simulations. Various mechanisms like grain boundary (GB) sliding, shear-coupled migration, GB migration with rotation, GB decomposition, and GB deformation with dislocations emission were observed. Low-angle tilt GBs migrated with the help of two dislocation mechanisms, gliding and climbing. Two types of twin nucleation mechanisms were noticed in high-angle tilt GBs with varying tilt angles (η). For 16° ≤ η ≤ 112° and η ≥ 130° cases, dynamic self-adjustment of the atoms at the GBs caused GBs decomposition with the formation of twin boundaries (TBs). Newly nucleated TBs migrated under further applied shear load. For 112° < η < 130° case, TBs nucleated from the GB on either side of the misfit dislocations due to their localized core structure on the GB plane.

Atomic-scale insights into grain boundary-mediated plasticity mechanisms in a magnesium alloy subjected to cyclic deformation

Sustaining grain boundary (GB) plasticity is important to prevent the premature GB cracking during plastic deformation of hexagonal-close-packed (HCP) materials. Here, we investigated atomic structures of GBs and their deformation modes in the form of motion, twin nucleation, dislocation emission, and dissociation in a HCP magnesium alloy subjected to cyclic deformation, according to atomic-resolution observations and crystallographic analyses. Besides migration and sliding, symmetric tilt GBs tended to move to form local facets, resulting in generation of asymmetric tilt low-angle GBs (LAGBs) parallel to {101¯2} lattice plane or serrated asymmetric tilt high-angle GBs (HAGBs). Crystallographic analyses indicated that local facets of the resultant asymmetric tilt GBs were often parallel to {101¯2} plane, basal and/or prismatic planes of adjacent grains. Interestingly, abundant {101¯2} twin embryos and recrysatllized nanograins nucleated from local facets of the asymmetric tilt GBs, accompanying with emission of arrays of basal 〈a〉 dislocations. A {101¯2} twin lamella along a tilt LAGB could be formed either by the coalescence of {101¯2} twin embryos, or by the combination of recrystallized nanograins, followed by {101¯2} twin nucleation from triple junctions of GBs and twin growth. Furthermore, the twin lamella could be formed through dissociation of one tilt LAGB into two tilt HAGBs, followed by {101¯2} twin nucleation from the HAGBs and triple junctions of GBs. Importantly, activation of GB deformation modes mentioned above can release local stress concentrations at GBs and sustain the ability of GB-mediated plasticity, playing important roles in plastic deformation and mechanical properties of HCP materials.

Interaction between dislocation and heterogeneous interface in Cu/Fe laminated composites based on discrete dislocation dynamics

Bimetal laminated composites (BLCs) exhibit more outstanding mechanical properties than traditional alloys due to the interaction between heterogeneous interface boundary (HIB) and dislocation. However, the underlying physics of the dislocation motion and the strengthening effect has not been uncovered at mesoscopic scale. In this study, the detailed microstructure of the Cu/Fe HIB was obtained by transmission electron microscope (TEM) observation. The dislocation model was established using discrete dislocation dynamics (DDD), and several interactions between the dislocation and HIB were focused on, as well as the intrinsic strengthening mechanisms of the HIB. The results show that different HIB characteristics induce different interaction mechanisms such as absorption, slip transmission, slip on the HIB, emission from HIB and reflection by HIB, resulting in different strengthening effect on the BLCs. The HIB promotes slip of the dislocation emitted from the Fe, while prevents movement of the dislocation emitted from Cu. Since dislocation slip is more difficult in Fe, greater elastic deformation occurs before large-scale expansion of the dislocation, resulting in larger nominal yield strength. The presence of HIB increases the difficulty of dislocation movement compared to the single crystal structure, which in turn improves the overall strength of BLCs. Due to the different dislocation motion and strain gradient, the mechanism of that dislocation slip absorption by the HIB has optimal strengthening effect relative to other interaction mechanisms. The strengthening effect of other interaction mechanisms is influenced by the position of the dislocation emission, the type of interaction mechanism, and the angle between adjacent slip planes, etc. The outcome of present research sheds important insights into the design of HIB strengthening materials, such as multi- and nano- laminated composites.