Dislocation Generation Research Articles

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.

Energy Changing Paths for Li-Ion Batteries Under Nonequilibrium Process

It has been discovered that the electrodes of Li-ion batteries have abnormal phase transition phenomena during nonequilibrium process. As a two-phase-coexistence material, LiFePO4 (LFP) shows single phase during both high-rate lithiation and delithiation. Furthermore, a far from equilibrium state results in LFP particles with meta-stable amorphous structures and layered oxides exhibiting two-phase-coexistence during high rate delithiation. It is well known that a stable single-phase structure is an important characteristic for the electrodes with better high-rate performance, since the energy barriers of nucleation and growth for new phases are eliminated. Understanding the mechanisms of the abnormal phase transition during nonequilibrium process is therefore essential for designing the electrodes with fast (dis)charging. In this work, we model the free energy of electrodes with a series of order parameters based on nonequilibrium thermodynamics and continuum mechanics. Developed governing equations for the kinetics of the order parameters reveal the mechanism of the abnormal phase transitions for LFP and layered oxides under high rate (de)lithiation. The generation of dislocations is cross-coupled with the chemical reaction of Li-ion on the surface of electrode particles. Such coupling is the origin of materials choosing various energy changing paths under different (dis)charging conditions and resulting in various lattice parameters and structures. The dislocation density is the key parameter for the path selection since it alters dislocation-induced energy. In the simulations for LFP and layered oxides, the changes of order parameters agree with the abnormal phase transition observed in existing experimental studies. Our study indicates a potential strategy of introducing dislocations with surface engineering for optimizing the (dis)charging path of electrode materials to obtain stable single-phase characteristics and promote the kinetic capability.

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.

Indium Phosphide Single Crystal Furnace Cooling Crystallization Temperature Control Model Research.

Indium phosphide (InP) single crystals, as key III-V compound semiconductor materials, play an irreplaceable role in various fields, such as optical communication and microwave millimeter-wave communication. Vertical gradient freeze (VGF) has become one of the main methods for industrial production of InP single crystals due to its advantages in temperature gradient control. However, defects such as twins and dislocations are easily generated during the production of InP single crystals by the VGF method. Through an in-depth study of the thermal field during the growth of InP single crystals, it is found that the cooling rate of the thermal field during single crystal growth is crucial and is closely related to the generation of twins, dislocations, and polycrystallization defects. Therefore, constructing a cooling model based on temperature control and the quality of InP single crystals has a positive driving effect on improving the yield of single crystal products. In this paper, by establishing a thermal field model of an InP single crystal furnace produced by the VGF method, the characteristics of temperature variation are analyzed in depth. Subsequently, numerical analysis of discrete cooling data during the cooling crystallization process is conducted, considering the quality of the InP single crystal growth. Combined with the spline regression algorithm, the optimal cooling model is fitted. Through positive and reverse experiment verification, the model shows significant effects in controlling internal stress in the crystal and reducing defect generation. Based on this model, we have successfully achieved effective suppression of defects, such as twins and dislocations, thereby significantly improving the quality of InP single crystals. This research not only provides a solid theoretical basis for the production of InP single crystals but also provides strong support for experimental applications.

Optimized mechanical properties of the hot forged Ti–6Al–4V alloy by regulating multiscale microstructure via laser shock peening

The hot forged Ti–6Al–4V alloy demonstrates well constructed microstructure and balanced mechanical properties, which promotes its wide application in aviation field. However, its relative poor resistance to wear and foreign object impact usually leads to the cumulative damage, causing sudden failure and serious accident. Laser shock peening (LSP) is a novel surface plastic deformation technique, which could strengthen the surface layer of components through gradient grain structure. Nevertheless, the specific mechanism of microstructure evolution and mechanical properties enhancement of LSP processed hot forged Ti–6Al–4V alloy is still obscure, and its corresponding explanation would help the wide application. In the present research, the hot forged Ti–6Al–4V alloy was processed by LSP to regulate its superficial microstructure and improve mechanical properties, helping to understand the inner mechanism. The results reveal that LSP could simultaneously result in the merging of ultrafine α-Ti grains and refinement of coarse α-Ti grains, which reconstruct the dual-size grain structure. The crystal tilting and transformation promoted by the generation and movement of dislocations benefit the merging of ultrafine grains. Due to the different slip systems in dual phases, β-Ti phases exhibit much greater response to slip under surface plastic deformation, which are enforced to deform and construct the shell structure by sliding and phase transformation, while the α-Ti phases act as the core to synergistically construct ‘core-shell’ like structure. The increase of LSP impact time promotes the well wrapping of the ‘core-shell’ like structure and strengthens it by abundant dislocations, which also forms the gradient grain structure from surface to inner. Since the microstructure regulation and crystal defects engineering, the LSP improves the surface damage resistance and mechanical properties of the hot forged Ti–6Al–4V alloy obviously. Such results indicate a new technology to increase the properties of the hot forged Ti–6Al–4V alloy component further.

Preparation of Experiments on Growing Zinc–Cadmium Telluride Crystals in Microgravity

Cd1-xZnxTe crystals are necessary for the production of ionizing radiation detectors widely used in science, technology, medicine and other fields. Internal stresses during crystallization lead to generation of dislocations and low-angle boundaries. Typical problem of melt crystal growth of Cd-Zn-Te compounds are tellurium inclusions, which deteriorate detector performance. Microgravity conditions provide unique opportunities for growing high-quality crystals due to the absence of convection, more equilibrium conditions of melt mixing, and a decrease in internal stresses. Since the properties of such crystals strongly depend on the production conditions, seeds and a feed ingot with specified compositions and structure are required. Ampoules with two compositions of materials have been prepared for the space experiment. Crystals of different compositions Cd0.96Zn0.04Te and Cd0.9Zn0.1Te were produced for two charges. They consist of an oriented seed, solvent, and feeding ingot, which are single-phased, single crystalline, have certain crystallographic orientation, meet demands for growth of Cd–Zn–Te crystals in microgravity. Ampoules containing these materials were sent to International Space Station for crystal growth on equipment already assembled at “Nauka” station.

Triple Effects of the Physicochemical Interaction between Water and Copper and Their Influence on Microcutting.

Water has been recognized in promoting material removal, traditionally ascribed to friction reduction and thermal dissipation. However, the physicochemical interactions between water and the workpiece have often been overlooked. This work sheds light on how the physicochemical interactions that occur between water (H2O) and copper (Cu) workpiece influence material deformations during the cutting process. ReaxFF molecular dynamics simulations were employed as the primary method to study the atomistic physical and chemical interactions between the applied medium and the workpiece. Upon contact with the Cu surface, H2O dissociated into OH- ions, H+ ions, and traces of O2- ions. The OH- and O2- ions chemically reacted with Cu to form bonds that weakened the Cu-Cu bonds by elongation, while the H+ ions gained electrons and diffused into the Cu lattice as H- ions. The weakening of surface Cu bonds promoted plastic deformation and reduced the difficulty of material removal. Meanwhile, further addition of H2O molecules saw a plateau in hydrolysis and more dominance of H2O physical adsorption on Cu, which weakens the elongation of Cu-Cu bonds. While the ideal case for atomic-scale material removal was found with an optimal number of 240 H2O molecules, the presented Cu material state with more H2O molecules could account for the observations in microcutting. The constricted nature of physical adsorption and hydrogen ion diffusion in the surface layer prevented the propagation of dislocations through the surface, which subsequently caused pinning points to be closer together during chip formation as observed by smaller chip fold widths on the microscale. Theoretical and experimental analysis identified the importance of accounting for physicochemical interactions between surface media and the workpiece when considering material deformations at micronanoscale.

Strength-ductility synergy of a laser welded 7085Al matrix nanocomposite joint: Interaction between ZrB2, Al3(Er, Zr) nanoparticles and MgZn2 precipitates

The dissolution and coarsening of precipitates during welding thermal cycle weakened mechanical properties of 7xxx Al alloy joints. In this work, ZrB2 ceramic nanoparticles and core-shell structured Al3(Er, Zr) (L12) with high thermal stability were introduced to synergistically enhance the mechanical property of laser welded 7085Al nanocomposite joint, and the interaction between ZrB2, Al3(Er, Zr) nanoparticles and MgZn2 precipitates was analyzed. The results showed that grain boundaries were covered by fine precipitates with discrete distribution under the action of ZrB2 and Al3(Er, Zr). The interface coherency of ZrB2/Al and Al3(Er, Zr)/Al was improved by introducing highly coherent MgZn2 precipitates to form coherent multi-interfaces of ZrB2/MgZn2/Al and Al3(Er, Zr)/MgZn2/Al. The ultimate tensile strength and uniform elongation of ZrB2/7085Al-Er nanocomposite joint were 678.9 MPa and 18.5 %, with a 36.6 % and 55.5 % increase as compared to 7085Al counterpart. The reinforced grain boundary can prevent strain localization here and allow the activation of high density of dislocations within grains. The higher interface coherency could effectively promote the dislocation multiplication and dislocation annihilation, relieving stress concentration at semi-coherent interface caused by dislocation pile-up. Finally, the strength-ductility synergy was achieved in ZrB2/7085Al-Er nanocomposite joint by strengthening grain boundary and tailoring interface structure.

4D-printed NiTi auxetic metamaterial with enhanced functionality via deposition of nano-Ni layer

The aerospace and energy conversion industries utilize superelastic metallic metamaterials fabricated by additive manufacturing (AM). Currently, printing samples with “residual particle-free” surfaces requires post-cleaning techniques such as chemical and electrochemical etching. However, the high concentration of stress and cracking near the nodes and sharp edges can cause brittle fracture, strength reduction, and energy absorption. Moreover, topological optimization can significantly increase the weight of a structure. To overcome these challenges, in this study, we utilized the benefits of multicomponent structures and nanomaterials possessing high capillary effects and low melting points. Specifically, a thin layer of nano-Ni was deposited on the surfaces of NiTi auxetic structures printed using micro-Ni–Ti powders. The results showed that high-performance functional structures with reliable surfaces, high strength, high energy absorption, and constant Poisson’s ratios for a given deformation could be achieved. This was attributed to a low stress-induced martensite formed during laser processing and a low residual stress, computed experimentally and by simulations. Although the loss factor or dissipated energy during superelastic cycling was enhanced, the superelastic reproducibility was lowered in the samples fabricated using the developed method. This was attributed to the higher strain hardening and dislocation generation, despite the developed approach resulting in a very high superelastic recovery in the initial cycles. The findings of this study provide a framework for designing high-performance functional structures using AM and nanomaterials for energy-absorbing devices with high resistance to vibration.

Exploring the impact of pre-existing helium bubbles on nanoindentation in tungsten through molecular dynamics simulation

Gaining insight into the underlying mechanisms driving nanoindentation-induced behavior in tungsten is essential for comprehending its mechanical properties. Although the plasticity of conventional pure tungsten under nanocontact conditions is well understood, these theoretical constructs may become inadequate when applied to irradiated tungsten due to the interplay between helium bubbles and dislocations. Here, we employed an integrated approach, combining crystal defect theories, molecular dynamics simulations, and machine learning, to explore the initiation and progression of dislocations in tungsten containing helium bubbles during nanoindentation, focusing on elucidating the impact of helium bubbles. In contrast to the typical dislocation nucleation in pure tungsten, the presence of helium bubbles mitigates local shear strain, thereby hindering dislocation nucleation and propagation, leading to a reduction of indentation force. Additionally, we conducted a comparative analysis between samples with and without helium bubbles, examining factors such as atomic displacement, strain localization parameters, dislocation line length, and stress component distribution. More importantly, a significant outcome of our study is the establishment of a relationship between the consistent alteration in the shape of helium bubbles and their size during micro-scale nanoindentation, achieved through machine learning techniques. Our findings reveal that the area occupied by helium bubbles post-nanoindentation is inversely correlated with indentation depth and directly linked to helium bubble size. These discoveries represent a notable advancement in understanding the effects of irradiation to a certain degree.

Achieved strength-plastic trade-off in HfMoNbTaTi refractory high-entropy alloy via powder metallurgy process

The practical application of refractory high-entropy alloys (RHEAs) has been limited by their brittleness at room temperature. This study prepared fine-grained HfMoNbTaTi refractory high-entropy alloys using a powder metallurgy process combining mechanical alloying (MA) and spark plasma sintering (SPS). This method effectively addresses the issue of room temperature brittleness and achieves a favorable balance between strength and plasticity. The resulting sintered alloy comprises two body-centered cubic (BCC) solid solution matrices and a range of nanoprecipitates, including the γ-phase, σ-phase, and α-phase. With increasing sintering temperature, the average grain size increased from 0.45 μm (at 1400 °C) to 4.56 μm (at 1700 °C). Simultaneously, the content of the γ-phase gradually decreases due to the greater influence of mixing entropy. Under quasi-static loading, the fine-grained multiphase structure not only benefits from grain boundary strengthening and precipitation strengthening effects, but also enhances the deformation uniformity, ultimately improving both the strength and plasticity. At 1450 °C, the sintered alloy exhibited a compressive yield strength of 2325 ± 8.40 MPa and a plastic strain of 26.44 ± 1.17 %. These values represent a 35.73 % increase in yield strength and a 120.33 % increase in plastic strain compared to those of the as-cast alloy. The deformation process at room temperature is mainly governed by the multiplication of screw dislocations and cross-slips. In the middle and late stages of deformation, the grains exhibit a preferred orientation, further enhancing the plastic strain. In summary, this study presents a practical approach for overcoming the issue of room temperature embrittlement in RHEAs.

Achieving an ultrahigh yield strength of 1.5 GPa in warm-rolled lightweight steel via synergistic multiplication of precipitation and dislocations

The microstructural evolution and tensile property of a Fe-18Mn-8Al-1C-5Ni (wt%) lightweight steel subjected to warm-rolling and subsequent aging treatment have been investigated. During the warm rolling process, dislocations-induced precipitates further hinders movement of dislocations, resulting in the synergistic multiplication of dislocations and B2 particles. Additionally, shear bands observed within the grains also induce the formation of B2 particles. Subsequent aging facilitates the precipitation of coherent κ-carbides within the matrix, with their its size and volume fraction increasing as dislocation density rises. The newly designed warm-rolled and aged steel exhibits a remarkable ultrahigh strength (yield strength of 1537 MPa and tensile strength of 1632 MPa) and a total elongation of 11.29%. Such superior tensile property not only surpass those of other hot rolled lightweight steels strengthened by B2 and/or κ-carbides but also exceed those of the steels subjected to additional cold rolling. This advancement is expected to expand the applications of B2-strengthened steels in response to an increasing demand for lightweight constructions.

Effect of bismuth on the mechanical properties and microstructure evolution of iron matrix during drawing: a molecular dynamics study

This paper investigates the effects of bismuth nanoparticles on the mechanical properties and microstructure evolution of single-crystal iron matrix materials during the drawing process using molecular dynamics methods, and also explores the effects of different drawing speeds and loading methods on the drawing process. The results show that the incorporation of bismuth nanoparticles has a significant effect on the axial drawing force, dislocation, shear strain and crystal evolution during the drawing process. When the bismuth nanoparticles started to deform under the action of drawing force, the atomic shear strain and crystal evolution were concentrated around them, which hindered the generation of dislocations and led to the reduction of their axial drawing force. In addition, the degree of atomic shear strain and crystal evolution increases with the increase of drawing speed, leading to work hardening of the material, and thus increasing the axial drawing force. Finally, when the loading mode is positioned at the rear end, shear strain becomes more concentrated around the bismuth nanoparticles, hindering dislocation generation and increasing the material’s hardness and axial drawing force. This study is important for understanding the mechanism of bismuth nanoparticles on the iron matrix of single-crystal during the drawing process.