Dislocation Generation Research Articles

Nano-tribological behavior and structural evolution of 304 stainless-steel by molecular dynamics simulation and experiment

304 stainless-steel has excellent mechanical properties and is commonly used in ultra-precision instrumentation. Nevertheless, the research on the intricate nano tribological behavior of 304 stainless-steel during ultra-precision machining remains limited. In this work, the tribological behavior of 304 stainless-steel is investigated at different indentation depths and scratching velocities by molecular dynamics (MD) simulations and nano-scratch tests. The results show that higher indentation depths lead to more serious damage on the surface and subsurface of 304 stainless-steel. The friction force and friction coefficient also increase significantly with higher indentation depths. It is worth noting that the dislocation density is much smaller at the low-indentation depth, which is due to the large-scale dislocation annihilation at this depth. As the scratch velocity increases, the subsurface shear stress decreases, the dislocation length rises, and it is accompanied by the generation of V-shaped dislocations, which are caused by dislocation entanglement within the substrate. In addition, nano-scratch tests were performed and similar trends were obtained by comparing the results with simulations. This work provides theoretical guidance for a deeper understanding of the deformation behavior of 304 stainless-steel during nano-scratching and its engineering applications at the micron and nano-meter scales.

Influences of symmetric tilt grain boundary on the stretching deformation behaviors of Cu bicrystals

The microstructure of grain boundary (GB) becomes an important factor affecting the strength of nanomaterials during plastic deformation. In this work, Cu bicrystals with different coincidence site lattice (CSL) interfaces are constructed, and the influences of the symmetric tilt interface on the mechanical properties and plastic deformation behaviors during uniaxial tension are studied by molecular dynamics simulation. The results indicate that the peak stress of tensile stress-strain curves for most bicrystals is lower than its monocrystalline samples, except CSL3, CSL11 and CSL57 bicrystals with a continuous and single structural unit. The CSL3 bicrystal has the highest strength, while CSL33 bicrystal has the lowest strength among all the tested samples. The CSL11 and CSL57 bicrystals with a lower GB energy have a higher stability of interface, which delays the yielding. Moreover, the generation of twin and stair-rod dislocation at the interfaces strengthens the CSL11 and CSL57 bicrystals. The CSL3 almost has the same parameters as its monocrystalline sample S3, massive research has confirmed that the sample with a higher density twin (CSL3 interface) exhibits higher combined properties of strength and plasticity. This work may provide a guideline for GB engineering to improve material properties by controlling the GB structure.

Enhancing Mechanical Properties of Graphene/Aluminum Nanocomposites via Microstructure Design Using Molecular Dynamics Simulations.

This study explores the mechanical properties of graphene/aluminum (Gr/Al) nanocomposites through nanoindentation testing performed via molecular dynamics simulations in a large-scale atomic/molecular massively parallel simulator (LAMMPS). The simulation model was initially subjected to energy minimization at 300 K, followed by relaxation for 50 ps under the NPT ensemble, wherein the number of atoms (N), simulation temperature (T), and pressure (P) were conserved. After the model was fully relaxed, loading and unloading simulations were performed. This study focused on the effects of the Gr arrangement with a brick-and-mortar structure and incorporation of high-entropy alloy (HEA) coatings on mechanical properties. The findings revealed that Gr sheets (GSs) significantly impeded dislocation propagation, preventing the dislocation network from penetrating the Gr layer within the plastic zone. However, interactions between dislocations and GSs in the Gr/Al nanocomposites resulted in reduced hardness compared with that of pure aluminum. After modifying the arrangement of GSs and introducing HEA (FeNiCrCoAl) coatings, the elastic modulus and hardness of the Gr/Al nanocomposites were 83 and 9.5 GPa, respectively, representing increases of 21.5% and 17.3% compared with those of pure aluminum. This study demonstrates that vertically oriented GSs in combination with HEA coatings at a mass fraction of 3.4% significantly enhance the mechanical properties of the Gr/Al nanocomposites.

Concurrent dramatic enhancement of high-temperature strength and ductility in a high-entropy alloy via chain-like dual-carbides at grain boundaries

Grain boundaries (GBs) are often known as intergranular cracking sources in alloys at high temperatures, resulting in limited high-temperature strength and ductility. Here, we propose a GB-dual-carbide (denoted as GB-DC) strengthening strategy and have developed a high-performance (NiCoFeCr)99Nb0.5C0.5 high-entropy alloy (HEA) with exceptional strength-ductility synergy at 1073 K. Chain-like coherent M23C6 carbides have been successfully introduced at GBs and remain a cube parallel crystallographic orientation with the face-centered cubic (FCC) matrix during deformation. Nano-scale NbC particles are distributed alternatively between M23C6 carbides and inhibit their coarsening. Both strength and ductility of the GB-DC HEA increase dramatically at strain rates ranging from 10−4 to 10−2 s−1 at 1073 K, compared with those of the single-phase NiCoFeCr HEA. Specifically, yield strength of 142 MPa, ultimate tensile strength of 283 MPa, and elongation of 34 % were obtained, which are twice that of the reference NiCoFeCr HEA (82 MPa, 172 MPa, and 18 %, respectively). EBSD investigations demonstrated that chain-like carbides enhance the GB cohesion at high temperature, and TEM analysis revealed that dislocations can go through the coherent phase boundaries (CPBs) and activate dipoles inner M23C6 carbides, which weakened the stress concentration in GBs. This substantially reduces the critical stress for dislocation generation and transmission to a stress level lower than that required for intergranular fracture. Theoretical estimation suggests that carbides result in a much higher activation energy (∼510 kJ/mol) for GB sliding and a rather low interface energy (∼101 mJ/m2) compared with the GB energy (1000 mJ/m2), which rationalizes the enhanced GB cohesion by carbides.

Effect of strain ratio and pre-strain on the low-cycle fatigue behavior of 4130X steel at different strain amplitudes

This study investigates the impacts of strain ratio and pre-strain on the low-cycle fatigue properties and microscopic damage mechanisms of 4130X steel across varying strain amplitudes. Under symmetric loading, initial cycles at low strain amplitudes demonstrate clear peak/valley stress hardening followed by cyclic softening in later stages of fatigue. In contrast, the hardening behavior vanishes at higher strain amplitudes. Increasing strain ratio and pre-strain cause the initial hardening behavior at low strain amplitudes to gradually disappear. Additionally, at lower strain amplitudes, fatigue life decreases as strain ratio and pre-strain rise, attributed to substantial tensile mean stress. Microscopic examination reveals that symmetric cyclic loading at low strain amplitudes releases stress concentrations caused by quenched and tempered processing and reduces both dislocation density and localized plastic strain. Conversely, at higher strain ratios and pre-strains, increased tensile mean stresses not only intensify dislocation multiplication, resulting in high dislocation density, but also activate multi-slip system, leading to dislocation cross-slip. Moreover, at a high strain amplitude of 0.45 %, pre-strain aids in martensite recovery and promotes dislocation annihilation during recovery, thus inducing cyclic softening. Finally, the fatigue lives under varied loading conditions are compared with the fatigue design curve prescribed by ASME VIII-II code.

A Study on Microstructure Evolution and Mechanical Properties of Inconel 690 Subjected to Milling Process

The metallic materials subjected to machining‐induced severe plastic deformation can experience alterations of microstructures and mechanical properties, affecting the functional performances of the components. This study concentrates on the microstructure evolution and mechanical properties analysis of Ni‐based superalloy Inconel 690 under severe plastic deformation induced by milling process. The obtained results show that the microstructures of the machined surface and subsurface exhibit the characteristic of gradient distribution. Plastic behaviors involving dislocation multiplication, grain deformation and refinement, increment of local misorientation and average intragranular misorientation, and transition from high‐angle grain boundaries to low‐angle grain boundaries occur in the superficial layer of the machined workpiece. Both the intensity and the affected depth of plastic deformation for the superficial layer are strengthened following the cutting speed and feed increase, which is attributed to higher cutting forces. No white layer and phase transformation is found under all cutting conditions. In addition, the nanohardness of the superficial layer shows the reduction tendency of hardening effect from the surface to the bulk of the machined workpiece material. With the increase in cutting speed and feed, the affected zones of residual stresses and work hardening below the machined surface become wider.

Insight into the effect of vibration parameters on deformation mechanism during scratching of nanograin iron alloy by molecular dynamics

Molecular dynamics simulations were employed to study the deformation behavior and microstructure evolution of nanocrystalline iron alloy during vibration-assisted scratching. The mechanical properties of the plastic deformation layer after scratching were tested by uniaxial tension. The results show that dislocation multiplication and twinning occur sequentially during loading, while dislocation rebound and detwinning occur during unloading. High stress induces dislocation multiplication. High strain rate facilitates the formation of deformation twins. Under the inhibitory effect of deformation twins on dislocation activity and the elastic recovery of the surface, dislocation density decreases with increasing frequency but initially increases and decreases with increasing amplitude. The plastic deformation layer at 10 GHz frequency and 1 nm amplitude exhibits optimal yield strength due to dislocation and nanotwin strengthening.

Some considerations on the contradictions of the theory of Frank-Read sources

Abstract The basis of the theoretical explanation of the plastic deformation of metals is the sliding of dislocations and the dislocation multiplication that takes place during the deformation. The best-known interpretation of this process is based on the operation of Frank-Read sources. The article tries to shed light on aspects and theorems that have been known for decades, which draw attention to quite a few contradictions in the theory of Frank-Read sources.

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.

Study on the atomic scale deformation mechanism of the h-BN coating nickel matrix composites

In this paper, molecular dynamics (MD) simulations are applied to study the contact mechanical behavior of hexagonal boron nitride (h-BN) coating/Ni matrix composites during nanoindentation, revealing the material deformation mechanism. A systematic study is carried out on the load-depth curve, temperature response curve, defect morphology, and dislocation density in indentation. The results show that the presence of h-BN coating increases the actual loading area of the matrix, effectively reduces the contact stress between the tip of the indenter and the specimen, and also induces the generation of high-density Shockley dislocations, which increases the dislocation entanglement and leads to the localized hardening of the composites, thus reducing the matrix damage. During the loading process, the temperature of the specimen before the destruction of the h-BN coating is significantly lower than that after the destruction, indicating that the coating tends to block the transfer of temperature to the interior of the specimen, preventing the occurrence of temperature-induced tissue phase changes inside the specimen, and providing good protection for the interior of the specimen.

Microstructural evolution and mechanical behaviors of rock salt in energy storage: A molecular dynamics approach

The microstructure of rock salt significantly influences its macroscopic mechanical behaviors and deformation phenomena. Understanding the deformation and failure characteristics of rock salt at multiple scales is crucial for the secure and efficient functioning of energy storage in salt caverns. Although the macroscopic behaviors of rock salt are well understood, the microstructural changes occurring under uniaxial compression have not been thoroughly investigated. This study aims to investigate the evolving laws of rock salt microstructure and mechanical properties during the damage process, thereby providing a fundamental understanding of the underlying mechanism. To achieve this, a series of characterization tests on rock salt were conducted to study its microstructure and defects. Building on this, molecular dynamics simulations were utilized in rock mechanics to elucidate the mechanical behaviors, structural evolutions, and dislocation motions of rock salt during the damage process. The rock salt obtained from Qianjiang, China, is a polycrystalline material with an average subgrain size of 46 nm and an average dislocation density of 4.76 × 10−6 1/Å2. Uniaxial compression of single crystal NaCl exhibits three stages: elastic compression, rapid dislocation multiplication, and forest hardening. Scattered dislocations and isolated dislocation tangles trigger further plastic slippage, leading to decreased strength. Later, the formation of a dislocation cell network hinders further slip and reinforces the strength of rock salt. Plastic deformation is found to be a dominant factor in grain refinement and the formation of polycrystalline structures. Intergranular cracking results from cross-patterned dislocation lines on grain boundaries, which become vulnerable areas of the structure. This study describes the evolutionary process of rock salt microstructures and mechanical properties, identifies the micro-destruction mechanisms during the damage process at the ionic level, and provides insights into the micro-mechanical behavior of rock salt and for the design and stability assessment of underground energy storage facilities.

Strengthening behavior and microstructure of 2195 Al-Cu-Li alloy under cycling loading

Cyclic strengthening process, as a newly developed aluminum alloy strengthening technique, has garnered significant attention due to its advantages of rapidity, efficiency, and superior mechanical properties. This study investigated the effects of strain amplitude and loading frequency on cyclic strengthening, including mechanical properties and microstructural evolution. At room temperature, the cyclic strengthening effect of the 2195 alloy increases with increasing strain amplitude, while the influence of loading frequency is pronounced within the elastic range but nearly negligible within the plastic range. Microstructural analysis reveals that cyclic strengthening behavior within the elastic range is attributed to the precipitation of clusters, whereas within the plastic range, it is attributed to the precipitation of clusters and dislocation multiplication. Unlike other plastic deformations, cyclic plastic loading generates dislocations primarily in the form of dislocation loops. The dynamic precipitation of clusters and the diffuse distribution of dislocation loops significantly enhance the alloy's strength with minimal sacrifice of elongation. Experimental investigations on the influence of loading frequency on these precipitation behaviors demonstrate a positive correlation with dislocation generation and a negative correlation with cluster precipitation. Comparison of specimens with different strain amplitudes reveals that larger strain amplitudes provide more energy for cluster precipitation, thereby promoting precipitation. However, excessively large strain amplitudes lead to the annihilation of vacancies due to the introduction of more dislocations, thus inhibiting cluster precipitation. This indicates that the precipitation of clusters during cyclic deformation is profoundly influenced by dislocation behavior. This study deepens the understanding of cyclic strengthening mechanisms and provides support for subsequent development of cyclic strengthening processes in other materials design.

Macro Step Bunching/Debunching Engineering on 4° off 4H-SiC (0001) to Control the BPD-TED Conversion Ratio by Dynamic AGE-Ing<sup>®</sup>

This paper presents an investigation into the surface morphology control of 4H-SiC (0001) wafers cut to 4º off during thermal processing, aiming to suppress the propagation of basal plane dislocations (BPD) into the epitaxial growth layer. Developing methods for debunching rough surfaces with macro step bunching (MSB) using thermal processes removes many of the limitations of the conventional epitaxial growth process. This study presents a surface morphology control method that includes debunching of steps by thermal sublimation etching/growth using the Dynamic AGE-ing® (DA) method. By controlling the surface morphology before and after growth using this method, the dependence of the BPD-threading edge dislocation (TED) conversion ratio on surface morphology was systematically revealed. By selecting the optimal pre- and post-growth surface morphology, a 100 % BPD-TED conversion ratio was obtained for the 10 mm × 25 mm area. It was indicated that an innovative and stable surface morphology control technique using the DA sublimation process could solve numerous technological challenges in various fields.

Investigation of Dislocation Behaviors in 4H-SiC Substrate during Post-Growth Thermal Treatment

Dislocation behaviors after post-growth thermal treatment were investigated by X-ray topography and KOH etching. Generation of prismatic dislocations were observed in X-ray topography, and density of basal plane dislocations (BPDs) increases with annealing temperature and radial temperature gradient. Distribution of newly generated BPDs in the wafer after thermal treatment is correlated to the resolved shear stress arising from radial temperature gradient.

Effect of hot rolling process on the microstructure and mechanical properties of a high-strength strip casting microalloyed steel

A novel Nb–V–Mo microalloyed steel with 1 GPa yield strength and high ductility was developed by strip casting. The effects of hot rolling on the microstructure and mechanical properties of the Nb–V–Mo microalloyed steel were investigated using scanning electron microscopy, electron backscatter diffraction, transmission electron microscopy, atom probe tomography and tensile tests. Both the as-cast and hot-rolled specimens exhibit a microstructure characterized by lath-like bainite and (Nb, V, Mo)C clusters, while the bainite lath was refined after hot rolling. Tensile test results show obvious improvements in the yield strength, tensile strength, and elongation of the hot-rolled specimen (1008 MPa, 1075 MPa, 20.1 %, respectively), compared to that of the as-cast ones (879 MPa, 978 MPa, 19.0 %, respectively). Additionally, the hot-rolled specimen displays a similar dislocation multiplication and storage capacity to the as-cast specimen, resulting in a comparable work-hardening capability during plastic deformation.

Evaluating the electromigration effect on mechanical performance degradation of aluminum interconnection wires: A nanoindentation test with molecular dynamics simulation study

Electromigration (EM) is a crucial failure mode in Aluminum (Al) interconnection wires those are widely used in high density semiconductor packaging. This study systematically investigated the influence of EM on the mechanical properties of Al interconnects via nanoindentation experiments and molecular dynamics (MD) simulations. The results are list as follows. (1) The indentation depth gradually increases with the increase in indentation load, resulting in a gradual increase and stabilization of the Young’s modulus and hardness of the structure. Within a specific range, the influence of the loading rate on the indentation depth and mechanical properties is relatively small. (2) The region where Young’s modulus of the interconnect decreases correlates with the location where EM-induced voids initiate. EM-induced voids have a direct impact on the material’s mechanical properties, particularly the decrease in Young’s modulus. (3) These EM-induced voids affect the nucleation and formation of dislocations. With the increase in void concentration and indentation depth, The generation and slip of dislocations increase as the void concentration and indentation depth increase, leading to a decrease in the material’s mechanical properties over time. This comprehensive findings expand the knowledge on mechanical behavior degradation of Al interconnects when EM failure occurs, providing a scientific basis for designing and optimizing high density semiconductor packaging.

Strain-rate and size dependence of gradient lamellar nickel investigated by in-situ micropillar compression

Strain rate plays a nonnegligible role in the plastic deformation behavior of metallic materials with heterogeneous nanostructure, while little research focuses on the topic. In-situ compression tests at various strain rates were conducted on the micropillars located at different depths from the gradient lamellar Ni. These tests intended to reveal the strain-rate dependence of micropillars with different lamellar thicknesses and illustrated the competitive relationship between strain rate and intrinsic grain size on the plastic deformation behavior of metallic materials. In addition, due to the strain rate sensitivity related to not only intrinsic size but also external size, single Ni micropillars with different diameters were also compressed at various strain rates in order to clarify the competitive relationship between intrinsic size and external size on the strain rate sensitivity. It is found that lamellar thickness rather than strain rate has more effect on plastic deformation, and external size exhibits a more obvious impact on the strain rate sensitivity. The plastic deformation behaviors of different micropillars are mainly explained by transitions in the effect of lamellar grain boundaries on the dislocation motion at various strain rates and over different lamellar thicknesses, resulting in the change of dislocation multiplication and annihilation rate.

The influence of high strain rates on mechanical properties and microstructure of CuCrZr alloy under strong current carrying condition

The extreme condition of high-speed metal deformation under intense current flow is commonly encountered in the realms of national defense, military, and industry. However, there has always been a lack of effective research method for the micro deformation mechanism of metal under this extreme condition. We have developed a high current and high strain rate tensile (HCHST) testing platform based on RC circuits, which is used to research the micro-deformation mechanisms of CuCrZr alloy under this extreme condition. The dynamic tensile tests of CuCrZr alloy at different high strain rates (1401s−1, 2957 s−1, 5503 s−1, 8012 s−1) under the high current density (6550 A/mm2) condition were conducted using the HCHST experimental platform. The mechanical properties and microstructure of CuCrZr alloy under the HCHST were analyzed by combining TEM and EBSD. The research results indicate that the microhardness of the alloy in the HCHST #1 environment (6550 A/mm2,1401s−1) is almost the same as the original state. This is attributed to the strong current promoting the movement of dislocations and reducing the accumulation of dislocations. Under condition like HCHST#1, the dislocation annihilation rate and dislocation formation rate of CuCrZr alloy almost reach equilibrium. At higher strain rates, the dislocation multiplication rate is much higher than the dislocation annihilation rate caused by strong current. This imbalance leads to dislocation entanglement and the formation of dislocation cells, resulting in an increase in the microhardness of the material. Additionally, EBSD was used to analyze the changes in grain size, average volume fraction of LAGBs, average KAM value, and texture of the samples, further verifying the dislocation evolution and microhardness changes of copper alloys under HCHST conditions. Our research results provide strong theoretical for the application of CuCrZr in the field of electrical thermal mechanical coupling.

Shock-induced nanoscale pore collapse and hotspot in cyclotetramethylene tetranitramine (HMX)

Pore collapse induced hotspot formation is a key mechanism for initiating detonation of shocked high explosives. Accurate continuum models that faithfully capture the pore collapse dynamics and resulting hotspot temperatures for multiscale initiation of high explosive are still lacking. Here, an atomistically informed dislocation plasticity model is developed for cyclotetramethylene tetranitramine (HMX), which includes nonlinear thermoelasticity, pressure-dependent and temperature-dependent dislocation motion and homogeneous dislocation nucleation, and new melting criteria. Nanoscale pore collapse simulations based on the proposed model could well reproduce the pore collapse transition from a strength-dominated regime to a hydrodynamic regime observed in molecular dynamics results. During the pore collapse transition, dislocation motion and dislocation generation induced plasticity is decoupled and evaluated. It indicates that the homogeneous dislocation nucleation suppresses the dislocation motion. Through linkage analysis of dislocation physical quantity histories of tracer particles, this work clarifies the interplay between physical dependences and dislocation mechanisms on pore collapse behaviors for the first time. The results reveal that the transition of pore collapse regime emerges from the strong pressure-dependent homogeneous dislocation nucleation. In addition, the pore collapse responses and energy localizations of the proposed model are further compared with different strength models to prove the importance of pressure dependence and homogeneous dislocation nucleation on pore collapse behaviors. Based on the simulations of pore collapse, the potential heat sources are quantified to provide a physical understanding of hotspot formation mechanisms. The present work demonstrates a key step in multiscale modeling of high explosive initiation in that atomistic simulation results are directly used to guide and refine the mesoscale model of energetic crystal used in the continuum.

A novel strategy to break through the strength-ductility trade-off of titanium matrix composites

This study used a solution blending method to coat Ti64 alloy particles with an organopolysilazane (OPSZ) precursor, creating (TiC + Ti3Si)/Ti64 composites via spark plasma sintering (SPS). During SPS, OPSZ decomposes, releasing silicon, carbon, and nitrogen. Nitrogen exits as NH3 and N2, while carbon and silicon partially dissolve in the matrix and partially react with titanium to form TiC and Ti3Si particles. The composite with 0.5 wt% OPSZ exhibited a tensile strength of 1135 MPa and an elongation of 19.0 %, 18.2 % and 28.5 % higher than commercial Ti64 alloy, respectively. The strength increase is attributed to grain refinement, solid solution strengthening, Orowan strengthening, and L phase strengthening. The improved ductility results from fine precipitates promoting dislocation multiplication, the dislocation storage effect of the interface L-phase, and matrix purification by H2 and NH3 from OPSZ decomposition.