Interior Of Grains Research Articles

Introduction of the distribution of Cs in Cu(In,Ga)Se2 photovoltaic absorbers following post-deposition treatment with CsF

In recent years, the device performance of Cu(In,Ga)Se2 (CIGS) solar cells has been improved by heavy alkali element post-deposition treatment (Alkali-PDT). Therefore, it is of great significance to study the mechanism of enhancing CIGS device performance through Alkali-PDT. One aspect to be studied is the distribution of heavy alkali elements in the absorber. In this work, the distribution of the heavy alkali element Cs in the absorber after post deposition treatment of CsF (CsF-PDT) and its effect on the device performance are investigated. The experimental results indicate that Cs can enter both the grain interior (GI) and grain boundaries (GB) via the Cu vacancy (VCu). By comparing the distribution of Na and Cs in the film, it can be noticed that Na is mainly distributed at the GB, while Cs is not differently distributed between the GB and GI. This is mainly due to the fact that the presence of Na at GB inhibits the accumulation of Cs there. The distribution of Cs is beneficial in improving the device’s performance by passivating defects, such as InCu.

Unveiling the Structural and Chemical Evolution of Layered Oxide Cathode for Na‐Ion Batteries Induced by Water Vapor

AbstractNa‐ion batteries (NIBs) have received considerable attention as promising alternatives to lithium‐ion batteries, particularly for low‐speed electric vehicles and large‐scale energy storage applications. Currently, layered oxide compounds are considered the most important cathode materials for NIBs. However, they suffer from reduced capacity and a shortened lifespan when exposed to water vapor during storage or battery assembly. This article elaborates on the structural and chemical evolution of NaNi1/3Fe1/3Mn1/3O2 (NFM) cathode at the atomic scale in a pure water vapor environment. The Na+/H+ exchange induces the formation of a spinel‐like phase via a multi‐site nucleation mechanism. This transition preferentially occurs either at the cathode surface or along planar defects such as twin boundaries and grain boundaries. Additionally, numerous microcracks perpendicular to <003> direction appear inside NFM grains, further exacerbating the structural deterioration. Upon prolonged exposure to water vapor, NFM grains decompose into a mixture of Na2O and transition metal oxide nanoparticles (FeO, NiO, and MnO), accompanied by the generation of oxygen gas. This research provides a comprehensive atomic‐scale insight into the water vapor instability mechanism of layered oxide cathodes, offering guidance for the design and manufacture of the next generation of water vapor‐tolerant layered oxide cathodes in NIBs.

Influence of heat treatment on metallurgical and mechanical properties of aluminium Al6061 hybrid metal matrix composites

Abstract The current investigation explores the metallurgical and mechanical properties of hybrid metal matrix composites (HMMC) with aluminum 6061 as the base material, reinforced with ceramic of tungsten carbide (WC) nanoparticles, graphite (as a solid lubricant) and redmud (RM). Four different composites with tungsten carbide nanoparticles (1.5 wt.%) and graphite (2 wt.%) with a varying proportions of redmud (0, 1, 3 and 5 wt.%) are fabricated by stir casting. Microscopic analysis reveals grain boundary with segregations, some of which dissolve to form discontinuous grain boundaries after heat treatment. FESEM examination shows the formation of intermetallic, some of which dissolve on heat treatment to form precipitate that are distributed evenly along the grain boundary and also inside grains. EDX mapping further validated the uniform distribution of reinforcements without any agglomeration. The addition of reinforcements and heat treatment (T6) resulted in substantial improvements in hardness, ultimate tensile strength, yield strength, and compressive strength compared to unreinforced Al6061 and untreated HMMC, respectively. Fractographic analysis of tensile tested samples reveals the presence of dimples, tearing edges and small voids, indicating ductile fracture.

Evolution of microstructure and tensile behavior in an interstitial strengthened high entropy alloy

The microstructural evolution and mechanical properties of Fe61.5Cr17.5Ni11.5Al8C1.5 high-entropy alloys (HEAs) were investigated to establish an optimal set of annealing conditions that would result in reasonable recrystallized fractions across the different temperatures and durations. The evolution of the microstructure was analyzed, tracking the transformation from the rolling texture to the recrystallization texture, as well as any phase transformations that occurred. The grain size distribution, overall microstructural features, and the effects of annealing temperature and time on the tensile properties of the HEAs were examined and discussed. The alloy was subjected to cold rolling and subsequent annealing treatments, revealing a single FCC phase after homogenization at 1260 °C. The cold-rolled samples retained the FCC structure at lower annealing temperatures (400 °C and 500 °C) but underwent a phase transformation to BCC at higher temperatures (600 °C to 900 °C). Microstructural characterization demonstrated that cold rolling introduced a high density of dislocations, while annealing facilitated recrystallization and grain growth. The tensile tests indicated that HEA samples exhibited a yield strength of 570 MPa and ductility of ∼36 % with large grain size after a long annealing at elevated temperature. In contrast, after being heat-treated at 1200 °C for 2 min, HEAs restrict FCC-to-BCC phase transformation and exhibit small grain size (3.2 µm) with M23C6-like carbide precipitation in the FCC matrix. Smaller grains provide additional boundaries, which restrict dislocations to bypass these boundaries. While carbide precipitates at grain boundaries and inside grains, it strengthens the material by pinning grain boundaries and restricting dislocation movement, resulting in a yield strength of 610 MPa and ductility of ∼41 %.

Reversing band bending at grain boundaries enables high-efficiency Cu2ZnSn(S,Se)4 solar cells

Kesterite solar cells show great potential for sustainable photovoltaic technology, attributed to their excellent semiconductor properties and earth abundant composition. However, undesirable band bending at the grain boundaries (GBs) in Cu2ZnSn(S,Se)4 (CZTSSe) films induces serious carrier recombination because of inhomogeneous distribution of S and Se in the grain interiors (GIs) and at GBs, which results in large open-circuit voltage deficit and overall poor performance of CZTSSe solar cells. Here, a robust hydrothermal sulfurization design has successfully inverted the band bending at the GBs, with advanced cathodoluminescence measurement confirming the transition of carrier collection pathways from the GBs to the GIs, thereby achieving efficient carrier collection within the GIs. Simultaneously, this design has effectively passivated the non-radiative recombination in the GIs, smoothing the way for carrier collection. Ultimately, a 13.7 % efficiency CZTSSe solar cell with 44 % improvement is realized by this process. This study discloses that reversing the band bending at GBs is practical to tailor the carrier collection, and thus pave the pathway for high-efficient photoelectronic devices.

A customised novel hybrid post-treatment process achieved excellent mechanical properties in additively manufactured Haynes 230 alloy

ABSTRACT It is challenging to maintain decent plasticity while increasing strength in laser powder bed fusion (LPBF) manufactured Haynes 230 alloy. The fundamental issue of both inadequate affected depth and deteriorated plasticity exists for laser shock peening (LSP). To address this problem, the treatment method of heat treatment plus laser shock peening (HT-LSP) was proposed. After heat treatment, dispersive M23C6 carbides were precipitated, and dislocation was predominately decreased inside grains but increased at grain boundaries. The junction of three imperfect dislocations was identified at M23C6 after HT-LSP treatment, indicating the novel phenomenon of twin formation via the polar-axis mechanism of dislocation proliferation, given the inhibition of intergranular transfer of dislocations and adequate clean rooms without dislocation clusters inside grains. Grain rotation occurred after HT-LSP derived from dynamic recrystallisation and twin distortion. The hardness along depth direction of the sample demonstrated the increased effective affected depth of LSP from 900 to 1400 μm after heat treatment. The shear strength of the HT-LSP sample was increased to 662 MPa. The elongation of the sample reaching 13.4% was also higher than that with LSP. The mechanical performance improvement was mainly due to the gradient twin layer, carbides’ precipitation and high-density dislocation.

Effects of soaking treatment on water distribution of rice grains, starch characteristics and eating quality of wet rice noodles

Herein, rice was subjected to different soaking processes on water distribution of rice grains, starch characteristics, and eating quality of fresh wet rice noodles. Results demonstrated that, when soaked at temperatures between 10 °C and 40 °C for 120 min, rice grains reached saturation in water absorption, and the hardness gradually stabilized. However, the moisture continued to penetrate the interior of rice grains after 120 min, leading to an increase in moisture content, higher water permeability, and enlarged water migration channels. With extended soaking time periods, the content of damaged starch in rice flour considerably decreased. Although the gelatinization temperature of rice starch decreased after soaking, the enthalpy required for gelatinization increased. The relative crystallinity of rice starch demonstrated an increasing trend, followed by a decreasing trend, and reached its highest value of 18.18 % after 60 min of soaking. To summarize, the texture indices of fresh rice noodles demonstrated an increasing trend, although stretching and cooking quality demonstrated a trend of initially increasing and then decreasing with no considerable changes observed between 120 and 240 min of soaking. In summary, moderate soaking treatment can enhance the edible quality of fresh wet rice noodles.

Mechanical Impact of Heterogeneously Distributed H2O on Quartz Deformation

AbstractIn order to identify relations between mechanical behavior, deformation mechanisms, microstructural properties, and H2O distribution, Tana‐quartzite samples with added H2O ranging from 0 to 0.5 wt.% were deformed by axial shortening at constant displacement rates, at 900°C and 1 GPa, reaching up to ∼30% bulk strain. Samples with lower quantities of added H2O (0.1 and 0.2 wt.%) were in average ∼30 MPa weaker than the as‐is samples with no added H2O. In contrast, samples with more than 0.2 wt.% added H2O revealed more variable mechanical behavior, showing either weaker or stronger trend. The weaker samples showed strain localization in their central parts in the vicinity of the thermocouple, that is, the hottest parts of the samples, whereas the stronger samples showed localization in their upper, slightly colder parts. Bulk deformation is accommodated by crystal plasticity and dissolution‐precipitation processes. Distribution of H2O in our samples revealed systematic decrease of H2O content in the interiors of original grains, caused by increasing strain and H2O draining into grain boundary regions. With increasing content of added H2O, the quartz recrystallization gradually changes from subgrain‐rotation‐dominated to crack‐induced nucleation, along with increasing quantity of melt/fluid pockets. The unexpected strain localization in the upper parts of stronger samples most likely results from mode‐1‐cracking that led to drainage of grain boundaries (GB) due to the crack dilatancy effect, and inhibited dissolution‐precipitation in the hottest part of the samples next to the thermocouple. The locus of deformation is then shifted to colder regions where more H2O is available along GB.

The influence of coupling effect between stress and high temperature on the degradation of microstructure and hardness in P91 steel

Interrupted aging and creep tests were performed in the condition of 650 °C/70 MPa for P91 steel. The mechanisms of hardness and microstructure evolution during aging and creep were studied through hardness test, SEM/EBSD and TEM/EDS. By comparing the difference between aging and creep, the coupling effect of temperature and stress in P91 steel was elucidated. Results show that creep stress could accelerate the entire degradation process in P91 steel. Firstly, the dislocation density increased rapidly at the beginning of creep, and then decreased also at a high rate after reaching its peak value. On the other hand, the dislocation density decreased slowly in aging condition. Additionally, with the migration of grain boundaries under creep stress, some intergranular M23C6 entered inside grains and afterwards dissolved into matrix. On the other hand, other M23C6 which remained intergranular continuously ripened and congregated with time, and finally turned into large ones at triple junctions of grain boundaries. Furthermore, stress had the greatest impact on dislocation density, whereas temperature affected volume fraction of M23C6 the most. In creep condition, the degradation of mechanical properties of P91 steel was mainly caused by the reduction of dislocation strengthening which was followed by grain boundary strengthening.

The precipitation mechanism of the secondary phase in Inconel 617B alloy during ageing

ABSTRACT Precipitation of the secondary phase is a key factor that influences the strengthening effect of nickel-based superalloy. The precipitation behaviours of the M23C6 carbide and γ′-Ni3(Ti, Al) phase in Inconel 617B alloy aged at 700°C for different times were studied by scanning electron microscopy, transmission electron microscopy and atom probe tomography. Plate-like carbide nucleated in the interior of grain and irregular shape carbide precipitated at grain boundary respectively during the early stage of ageing. γ′ particle co-precipitated around carbide is a common microstructure feature during ageing for 5–160 h. After ageing for 160 h, γ′ phase is the main secondary phase. The carbide only distributes on the grain boundary, high density γ′ particle homogeneously distributes in the matrix after a longer ageing time. Elemental partitioning to the secondary phases and composition profiles across different phases was quantitatively analysed. Enrichments of Ti and Al at the carbide/γ interface are directly observed, which act as the nucleation site of γ′ particles during ageing. Enrichments of B, Si and Co at different interfaces are also detected. Based on the experimental results, the precipitation mechanisms of γ′ particles and carbide were discussed.

Influence of microstructure characteristics on the fatigue properties of 7075 aluminum alloy

Grain size and aging state are the two major microstructural factors affecting the mechanical properties of Al alloys. In this study, fatigue tests were conducted on 7075 Al alloy with varying grain sizes and aging states. The results indicate that both grain refinement and over aging (OA) treatment are beneficial for enhancing fatigue performance, with the 7075-Min alloy exhibiting the highest fatigue strength of 265.8MPa in the OA state. For grain size, a quantitative positive linear relationship was found between the reciprocal of the square root of the average grain size and the fatigue strength coefficient. Grain refinement optimizes the fatigue performance by increasing the fatigue strength coefficient. Compared to the under aging (UA) state, OA treatment promotes the growth and coarsening of precipitates at grain boundaries (GBs) and within the interior of grains. This change in precipitate morphology effectively facilitates dislocation cross slip, reducing fatigue damage caused by dislocation blocking. The impact of the precipitation-free zone (PFZ) on fatigue performance is negligible compared to that of the precipitates. This study clarifies the relationship between microstructure and fatigue performance, providing valuable insights for microstructure regulation to optimize the fatigue performance of Al alloys.

Shock response of gradient nanocrystalline CoCrNi medium entropy alloy

A comprehensive investigation of shock-induced deformation and spallation mechanisms in nanocrystalline CoCrNi medium-entropy alloys (MEAs) is conducted by large-scale molecular dynamics simulations, encompassing both gradient and homogeneous nanocrystalline structures. Under the shock velocity ranging from 0.2 km/s to 1 km/s, the effects of grain heterogeneity on shock wave propagation, spallation and defect evolution are examined. An inverse Hall–Petch relationship, where the Hugoniot elastic limit (HEL) increases with larger grain sizes is observed within the grain size range of 3 to 12 nm for homogeneous nanocrystalline samples. Compared to the localized strain distribution either within grain interior (GI) or at grain boundaries (GB) in homogeneous nanocrystalline structures, gradient-grained counterparts exhibit compatible deformation along shock direction, which coordinates the load partitioning between GB and GI. As a result, lower densities of dislocation and stacking fault are triggered within the GI, while shear localization is mitigated at GB, leading to higher spall strength observed in the gradient nanocrystalline MEA samples at the same shock velocity. The results shed light on the insights of deformation and spallation mechanisms in gradient-grained MEAs under dynamic loading, which may open up a new avenue for the design of advanced structural MEAs with high strength and toughness.

Slip-discreteness-corrected strain gradient crystal plasticity (SDC-SGCP) theory

Strain gradient plasticity theory addresses the plastic strain gradient induced hardening by considering the internal stress and Taylor hardening associated with the geometrically necessary dislocations (GNDs). However, the continuum description of internal stress associated with GNDs is inaccurate due to the coarsening of discrete dislocations. Corrections are thus derived as the difference between the stresses produced by the continuous configuration and the discrete configuration. We further demonstrate the capability of this correction in effectively capturing the internal stress induced strengthening effect associated with GNDs, and elucidate that its role in strengthening is to homogenize the deformation and extend the influence of grain boundaries into the interior of grains within polycrystals. This capability to capture intragranular slip distribution is validated through the simulation of a polycrystalline tensile experiment. This work explains the limitations of classical crystal plasticity theory under high strain gradients and offers a straightforward yet robust slip discreteness correction to crystal plasticity with transparent input from dislocation theory, opening a new perspective for the connections between continuum crystal plasticity theory and dislocation theory.

Lead‐Free halide perovskites for optoelectronic application: Investigation of structural, optical, electric and dielectric behaviors

Lead-free all-inorganic perovskite single crystals (SCs) are currently the subject of a lot of research because of their enhanced material stability and lower biological toxicity. These advancements are essential for removing major obstacles to the real-world implementation of device applications. The lead-free hybrid organic-inorganic compound (CH3NH3)2MnCl4 was synthesized in this work at room temperature employing the slow evaporation solution growth approach. Investigating its structural, optical, and electric characteristics was the key objective of the study. The (CH3NH3)2MnCl4 compound crystallises in the orthorhombic system (Pccn space group). For the compound under study, the UV–visible spectroscopy spectrum shows the direct band-gap value of ∼3.6 eV, indicating that it is a semiconductor material. The electric studies were conducted in a wide frequency range from 10−1 Hz–106 Hz and a temperature range from 348 to 388 K. Nyquist plots revealed only a semicircle in the whole impedance spectra due to the effect of interior grains. The obtained results were analyzed by fitting the experimental data to an equivalent circuit model R//C//CPE. The Alternating current conductivity (σAC) follows Jonscher's power law. The fitting of σAC curves reveals that the activation energy is equal to 0.706 eV. The dominant transport mechanism is the CBH model in the temperature range from 348 to 388 K. Studies of the dielectric constant permittivity ε*(ω) confirmed that the relaxation process was thermally activated.

The Modulation of Compositional Heterogeneity for Controlling Shear Banding in Co-P Metallic Nanoglasses.

Shear banding is much dependent on the glass-glass interfaces (GGIs) in metallic nanoglasses (NGs). Nevertheless, the current understanding of the glass phase of GGIs is not well established for controlling the shear banding in NGs. In this study, Co-P NGs are investigated by molecular dynamics simulations to reveal the phenomenon of elemental segregation in the GGI regions where the content of Co is dominant. Specifically, Co segregation results in the formation of GGIs, whose atomic structures are comparatively less dense than those present in the interiors of glassy grains. It is suggested that the Co segregation significantly reduces the shear resistance of GGIs. Thus, such compositional heterogeneity influences the mechanical properties of Co-P NGs. Particularly, shear banding is much altered through enhancing the Co segregation in the GGI regions, which leads to improvements in the ductility of Co-P NGs. This study advances knowledge of the formation of the GGI phase in NGs, which could enable GGI engineering in enhancing the mechanical properties of NGs.

Non-monotonic effect of compaction on longitudinal dispersion coefficient of porous media

Utilizing the discrete element method and the pore network model, we numerically investigate the impact of compaction on the longitudinal dispersion coefficient of porous media. Notably, the dispersion coefficient exhibits a non-monotonic dependence on the degree of compaction, which is distinguished by the presence of three distinct regimes in the variation of dispersion coefficient. The non-monotonic variation of dispersion coefficient is attributed to the disparate effect of compaction on dispersion mechanisms. Specifically, the porous medium tightens with an increasing pressure load, reducing the effect of molecular diffusion that primarily governs at small Péclet numbers. On the other hand, heightened pressure loads enhance the heterogeneity of pore structures, resulting in increased disorder and a higher proportion of stagnant zones within porous media flow. These enhancements further strengthen mechanical dispersion and hold-up dispersion, respectively, both acting at higher Péclet numbers. It is crucial to highlight that hold-up dispersion is induced by the low-velocity regions in porous media flow, which differ fundamentally from zero-velocity regions (such as dead-ends or the interior of permeable grains) as described by the classical theory of dispersion. The competition between weakened molecular diffusion and enhanced hold-up dispersion and mechanical dispersion, together with the shift in the dominance of dispersion mechanisms across various Péclet numbers, results in multiple regimes in the variation of dispersion coefficients. Our study provides unique insights into structural design and modulation of the dispersion coefficient of porous materials.

Unraveling the Hall-Petch to inverse Hall-Petch transition in nanocrystalline high entropy alloys under shock loading

The transition from Hall-Petch (HP) to inverse Hall-Petch (IHP) behaviors associated with grain size reduction has been recognized for over two decades. However, the underlying mechanisms for such transition in high entropy alloys (HEAs) under dynamic loading, in which abundant deformation mechanisms could be activated either sequentially or simultaneously, remain unclear. Here, we investigate the HP to IHP transition in nanocrystalline CoCrFeMnNi HEAs under shock loading by examining their deformation mechanisms and flow stresses using large-scale molecular dynamics (MD) simulations. It is found that this transition is strongly dependent on the shock pressure as a result of the complex interplay among multiple competing deformation mechanisms, including the hardening mechanisms such as dislocations interactions and grain boundary (GB) blocking, as well as the softening mechanisms like phase formation, amorphization, GB thickening, and grain rotation. Moreover, there exists a critical shock pressure, which corresponds to the largest critical grain size for the HP-IHP transition. Below the critical shock pressure, the critical grain size increases with pressure due to a stronger hardening effect in grain interior (GIs), while above the critical pressure, the critical grain size first decreases and then undergoes a pressure-insensitive plateau before further decrease due to softening effects in GIs. A theoretical model that includes different deformation mechanisms is proposed for the first time to capture the shock pressure-dependent HP-IHP transition. Our work provides valuable guidance for optimizing the grain size of nanocrystalline HEAs for applications involving dynamic loadings.

Numerical Investigation on Flowability of Pulverized Biomass Using the Swelling Bed Model

Numerical investigations on the flowability of pulverized biomass are crucial for agriculture, aiding in optimizing biomass use, crop residue management, soil health improvement, and environmental impact mitigation. Rising interest in biomass and conversion processes necessitates deeper property understanding and technological process optimization. Moisture content is a key parameter influencing biomass quality. In this paper, computer simulations of shear tests depending on the moisture content using the discrete element method were carried out and compared with experimental results. An experimental study and modeling for Jenike’s direct shearing apparatus was carried out. A swelling bed model was proposed to account for the effect of moisture. The swelling bed model assumed an increase in biomass grain vorticity proportional to the moisture content. The model was solved using the discrete element method (DEM). The model considers the effect of moisture on the values of Young’s and Kirchoff’s moduli for biomass grains. The model assumed that moisture is not present in surface form, the total amount of moisture is absorbed into the interior of the material grains, and the volume of a single grain increases linearly with an increase in the volume of the absorbed moisture. The tested materials were pulverized sunflower husks, apple pomace, distiller’s dried grains with solubles (DDGS), meat and bone meal (MBM), and sawdust. Samples with moisture contents of 0%, 10%, 20%, and 30% were tested. The best agreement of the model with the experimental data was observed for the most absorbent materials in which moisture was not present in surface form, such as apple pomace, DDGS, and sawdust. Research data are important for the proper design of biomass storage, transportation equipment, and utilization as feedstock for bioenergy production or soil enrichment.

In-situ deformation inhomogeneity and damage evolution of mixed-grain structure with tempered sorbite/bainite in Fe–Cr–Mo–Mn steel

The inhomogeneous tempered sorbite/bainite (TS/B) with various morphologies and orientations play a significant role in deformation coordination and damage evolution. In this paper, the influence of distinct morphologies and orientations of the mixed-grain structure with TS/B on the deformation heterogeneity were extensively investigated by in-situ tensile testing. Furthermore, a multi-scale model of dislocation density-based crystal plasticity (CP) coupled with the phase field method (PFM) was developed to illustrate the damage nucleation and its evolution via the representative volume element (RVE) modelling. The results shows that mixed-grain structure with TS/B exhibits non-homogeneous deformation during the tensile process, and the coarse grains bear the main plastic deformation, resulting in cross-slip traces and the wrinkling phenomenon at the grain boundary and the interior of coarse grains. Furthermore, the activation of slip systems was determined through slip trace analysis, and the slip transfer behavior between adjacent microstructure was analyzed. According to the critical resolved shear stress (CRSS), the {123}<111> slip system was determined to be the most activated slip system during the in-situ deformation. Hard-orientated lath-shaped B (M1) is more prone to accumulate low angle grain boundaries (LAGBs) than hard-orientated TS (M2) and soft-orientated granular B (M3), resulting in higher orientation rotation degree and geometrically necessary dislocations (GNDs) density of M1 than M2 and M3. The M1 exhibits the nucleation of damage during the initial deformation stage. In addition, compared with the M2 and M3, the Schmid factor (SF) of M1 dominates the transformation from hard orientation to soft orientation and the higher value of damage factor (φ) of M1 results in the more activated slip systems and local damage at high strain levels. This study provides new insights into elucidate the effects of TS/B morphologies and orientations on deformation heterogeneity and damage evolution in large-scale forged spindles for offshore wind power.

Voronoi-based 3D phase field model and numerical simulations of granite crack propagation

The distribution of mineral grains within underground rocks and materials is crucial for understanding geological processes and the stability of engineering structures. However, numerical simulation methods that consider 3D mineral particles are still immature. This study presents a 3D phase-field fracture model of mineral grains based on Voronoi polygons, making some beneficial attempts in this regard. The phase-field method does not rely on mesh reconstruction or crack path tracking and can simulate complex crack propagation behavior. Meanwhile, the Voronoi polygon can better describe the microscopic structure of rock with grain boundaries. Rooted in Voronoi polygons, this model efficiently captures the complex geometric shapes of mineral grains and accurately characterizes their positions, shapes, and sizes. Therefore, this study combines Voronoi polygons to establish a 3D phase-field model. Through two numerical simulation cases, the model demonstrates its effectiveness in simulating the impact of three-dimensional mineral grains on crack propagation behavior, showing that cracks tend to propagate at the boundaries or inside softer mineral grains. The modeling approach proposed in this paper has good reference value for numerical simulation studies considering the microscopic structure of rocks.