Optimal Material Design Research Articles

Comparative analysis of direct search methods for material design optimization

This paper contributes to the field of optimization for periodic composite material design by systematically evaluating the performance of four direct search algorithms: greedy, simulated annealing (SA), genetic algorithms (GA), and particle swarm optimization (PSO). The central goal is to determine the optimal arrangement of two material domains inside a representative volume element (RVE) while respecting the constraint that half volume of the domains is composed of a specific material, with the effective shear modulus as the objective function. The main contribution of this work is the detailed comparison of these algorithms in terms of success rates and computational efficiency, providing critical insights into their suitability for different problem scales. For a small-scale problem (16 cells), PSO achieves a 100% success rate, while SA demonstrates over 90% success but at a higher computational cost. The greedy algorithm, despite its simplicity, achieves a 72% success rate with the lowest computational effort, requiring an average of 256 objective function evaluations. GA, however, exhibits the lowest success rate at 52% and requires the highest average number of evaluations (5003.2). Furthermore, the paper extends the analysis to a more complex problem (36 cells), where the adaptability and efficiency of the algorithms are tested. This investigation highlights the trade-offs between algorithmic complexity, success rate, and computational cost, offering practical guidelines for selecting suitable optimization methods based on problem size and characteristics.

Paradigm on Levenberg–Marquardt neural algorithm analysis of heat conduction optimization for ternary hybrid nanofluid with entropy generation

AbstractThe significance of the present article is to enhance the thermal management and energy efficiency of complex engineering infrastructures such as energy storage systems, modern electric vehicles, thermal insulations, heavy‐duty machinery, and production units. This research aims to understand the intricate relationship between the thermal conductivity performance of ternary () hybrid nanomaterial and entropy generation to optimize material design and efficacy. A synergetic combination of three distinct nanomaterials silicon dioxide, ferric oxide, and titanium oxide with ethylene glycol and water in the ratio 3:2 as a base solvent is comprised of contributing unique thermophysical properties. To elucidate the impact of this hybrid composition on thermal conductivity, various factors are analyzed. The advanced computational technique of Artificial intelligent feed‐forward neural network (AIFFNN) is utilized. The problem governed the system of PDEs, which is transformed into ODEs by dimensionless similarity. Adams method provided the dataset which is filtered and embedded into Marquardt–Levenberg Algorithm (LMA). The study examines the role of nanomaterial constituents, morphology, and boundary conditions on thermal performance and entropy generation. Graphical analysis of velocity, temperature, and entropy is provided with respect to varying parameters, including surface absorption (λ), magnetic strength (Tesla M), radiation parameter (Rd), Brownian motion (Br), and Eckert number (Ec). The findings have practical significance for optimizing material design in engineering and industrial applications.

Designing Contact Independent High-Performance Low-Cost Flexible Electronics.

Organic semiconductors enable low-cost solution processing of optoelectronic devices on flexible substrates. Their use in contemporary applications, however, is sparse due to persistent challenges in achieving the requisite performance levels in a reliable and reproducible manner. A critical bottleneck is the inefficiency associated with charge injection. Here, large-scale simulations are employed to identify operational windows where key device parameters that are difficult to control experimentally, such as the contact resistance, become less consequential to overall device functionality. This design methodology overcomes injection barrier limitations in organic field-effect transistors (OFETs), leading to high charge carrier mobility and significantly expanding the range of suitable electrode materials. Leveraging this new understanding, all-organic, solution-deposited OFETs are successfully fabricated on flexible substrates. These devices incorporate printed contacts and showcase mobilities exceeding 5cm2Vs-1. These results provide a route for accessing the fundamental limits of material properties even in the absence of ideal contacts - a critical step in establishing reliable structure/property relationships and optimal material design paradigms. While reducing the injection barrier and contact resistance remains critical for achieving high OFET performance, this work demonstrates a path toward consistently achieving high charge carrier mobility through device geometry design, ultimately reducing processing complexity and cost.

A multi-scale modeling method for tensile properties of strain-hardening cementitious composites

The synergistic design of components of Strain-Hardening Cementitious Composites (SHCC) based on micromechanics is the critical to realize its high strength and ductility. We have developed a mesoscale model for revealing effects of mesoscopic parameter of SHCC on its multiple cracking behavior. However, the heterogeneity of mortar in SHCC, which may influence the saturated multiple cracking, was usually absent in the existing mesoscale model. In this paper, a sub-mesoscale model of mortar considering the fine aggregates, hydrated cement paste, and interfacial transition zones (ITZ) are introduced into the previous SHCC mesoscale model. A parameter transfer method linking these two scales is proposed. By linking them, the parameter design of SHCC of different scales can be considered comprehensively. The proposed model is validated by the three-point bending test and uniaxial tensile test of SHCC. The effects of fine aggregate volume, tensile strength of hydrated cement paste and tensile strength of interfacial transition zone on the mechanical behavior are parametrically analyzed via the validated model. The results show that the increase of the volume content of fine aggregate will reduce the tensile strength and elastic modulus of SHCC mortar matrix, while the strength of hydrated cement paste has a significant increase in the first crack stress of SHCC, and the ITZ strength mainly affects the elastic modulus of SHCC mortar. The developed model provides a reference for the material optimization design of SHCC.

Thermophysical Investigation of Multiform NiO Nanowalls@carbon Foam/1-Octadecanol Composite Phase Change Materials for Thermal Management.

Multiform NiO nanowalls with a high specific surface area were constructed in situ on carbon foam (CF) to construct NiO@CF/OD composite phase change materials (CPCMs). The synthesis mechanism, microstructures, thermal management capability, and photothermal conversion of NiO@CF/OD CPCMs were systematically studied. Additionally, the collaborative enhancement effects of CF and multiform NiO nanowalls on the thermal properties of OD PCMs were also investigated. NiO@CF not only maintains the porous 3D network structure of CF, but also effectively prevents the aggregation of NiO nanosheets. The chemical structures of NiO@CF/OD CPCMs were analyzed using XRD and FTIR spectroscopy. When combined with CF and NiO nanosheets, OD has high compatibility with NiO@CF. The thermal conductivity of NiO@CF/OD-L CPCMs was 1.12 W/m·K, which is 366.7% higher than that of OD. The improvement in thermal conductivity of CPCMs was theoretically analyzed according to the Debye model. NiO@CF/OD-L CPCMs have a photothermal conversion efficiency up to 77.6%. This article provided a theoretical basis for the optimal design and performance prediction of thermal storage materials and systems.

Structural properties and mechanical responses of geopolymer pore models under chloride exposure: Molecular dynamics simulation

Geopolymers are aluminosilicate materials and are an environmentally friendly alternative to Portland cement. However, the presence of nanoscale gel pores in geopolymers can affect their structural properties. At the molecular level, the main component of the geopolymer is sodium aluminosilicate hydrate (NASH). Therefore, this study uses molecular dynamics simulations to investigate the impact of various NaCl concentrations on NASH pore structures, revealing significant ion interaction mechanisms. The results showed that as the NaCl concentration increased, the adsorption rate of Na+ ions on the NASH surface increased and Cl− ions diffused together with the Na+ ions. Besides, the presence of NaCl had little effect on the elastic modulus and ultimate strength of NASH, but the ability of the model to resist deformation varied with different degrees of hydroxylation in the model. This article offers a nanoscopic explanation of geopolymer performance in a chloride environment, facilitating enhancements in the optimal design of materials.

A recycled crushed rock sand mortar based on Talbot grading theory: Correlation of pore structure and mechanical properties

The use of crushed rock sand (CRS) as a substitute for natural sand is a necessary and feasible approach to address depletion of natural sand resources. This study investigated the effect of CRS aggregate gradation, based on Talbot grading theory, on pore structure and mechanical properties of mortar. 10 CRS mortars with different Talbot gradations were prepared, and quantitative relationships between Talbot gradation, pore characteristics (size distribution, fractal dimensions, and pore connectivity), acoustic emission (AE) characteristics, and compressive mechanical properties were analyzed using nuclear magnetic resonance (NMR) and AE techniques. The optimal Talbot index value was determined to be 0.4, based on the observed changes in pore structure and mechanical properties. Furthermore, the influence of Talbot index on internal damage process of CRS mortar was analyzed in conjunction with AE characteristics, and a prediction model for mortar strength was established based on porosity and AE cumulative counts. The correlation between pore structure, AE characteristics and mechanical properties of CRS mortar under Talbot grading was systematically investigated, which provides theoretical support for optimal design of CRS mortar materials. The application of Talbot grading theory in design of mortar is explored to provide a scientific basis for improvement of mortar engineering performance.

Hierarchically porous carbon foams coated with carbon nitride: Insights into adsorbents for pre-combustion and post-combustion CO2 separation

Adsorption is fundamental to many industrial processes, including separation of carbon dioxide from other gases in pre- or post-combustion gas mixtures. Adsorbents should have high capacity and selectivity, which are both intimately linked with surface area, pore size distribution, and surface energy. Porous carbons are cheap and scalable adsorbents, but greater understanding of how their textural properties and surface chemistry affects their performance is needed. Here, we investigate the effect of nitrogen doping on CO2 adsorption. Microporous carbon foams with large surface area (>2500 m2 g−1) and pore volume (1.6 cm3 g−1) are synthesized, then coated with varying amounts of carbon nitride (up to 17 at% nitrogen) to achieve high CO2 uptake (25.5 mmol g−1) and selectivity (CO2:N2 = 21), whilst also giving insights into the relationship between structure and function. At low pressure (relevant to post-combustion capture), moderate carbon nitride loading leads to enhanced uptake and selectivity by combining large ultramicropore volume with the introduction of Lewis base sites, leading to high isosteric heat of adsorption. Higher carbon nitride loading further increases selectivity but lowers uptake by blocking micropores. Conversely, at high pressure (relevant to pre-combustion capture) the uncoated carbon foam displays superior uptake, because mesoporosity is the dominant factor in this regime, rather than the presence of ultramicropores. Finally, the samples displayed excellent regeneration under repeated adsorption–desorption cycles, and breakthrough curves were measured. These results underscore the delicate balance required for optimal material design when applying porous carbon adsorbents to CO2 separation processes. Moving forward, improved adsorbents will contribute to the proliferation of carbon capture and storage (CCS) and carbon capture and utilisation (CCU) technologies, ultimately contributing reduced anthropogenic CO2 emissions.

Optimal design and thermal performance evaluation of phase change material filling position for solar air collectors

Unreasonable filling positions of phase-change materials (PCMs) significantly reduce the heat storage capacity, heat release time, output temperature difference, heat collection efficiency, and heat peak migration capacity of PCM-based solar–air collectors in building heating systems, thereby affecting the comprehensive heating requirements of building users. To solve this problem and obtain the optimal filling position of the PCM, four PCM filling schemes were designed in this experiment: Type I was a solar air collector with the PCM filled in the upper portion, Type II was filled in the middle portion, Type III was filled on both sides, and Type IV was filled in the bottom portion. Subsequently, the four models were compared. A comparative analysis of the thermal performance evaluation index showed that compared with the other three types of collectors, the heat storage layer of Type I stored 1.505 × 106J of heat in 1.42h, indicating that the Type I solar–air collector had the best heat storage speed rate. When the solar energy supply was terminated, the continuous heat release time of the Type I collector was 13.92h, and the ratio of the heat release time to the non-solar time was 96 %. The Type I collector had the lowest output temperature and the slightest temperature fluctuation, which could increase indoor thermal comfort. The average daily heat collection efficiency of the Type I collector was the lowest, at only 38.11 %, indicating that the Type I collector has the strongest “peak cutting and valley filling” ability, which allows for transferring more heat for nighttime release. Therefore, filling the upper portion is the optimal filling scheme that can provide technical benefits for the application and development of collectors.

The Latest Advances in Ink-Based Nanogenerators: From Materials to Applications.

Nanogenerators possess the capability to harvest faint energy from the environment. Among them, thermoelectric (TE), triboelectric, piezoelectric (PE), and moisture-enabled nanogenerators represent promising approaches to micro-nano energy collection. These nanogenerators have seen considerable progress in material optimization and structural design. Printing technology has facilitated the large-scale manufacturing of nanogenerators. Although inks can be compatible with most traditional functional materials, this inevitably leads to a decrease in the electrical performance of the materials, necessitating control over the rheological properties of the inks. Furthermore, printing technology offers increased structural design flexibility. This review provides a comprehensive framework for ink-based nanogenerators, encompassing ink material optimization and device structural design, including improvements in ink performance, control of rheological properties, and efficient energy harvesting structures. Additionally, it highlights ink-based nanogenerators that incorporate textile technology and hybrid energy technologies, reviewing their latest advancements in energy collection and self-powered sensing. The discussion also addresses the main challenges faced and future directions for development.

Design and upgrade of mesoporous perovskite solar cells

In recent years, there has been notable progress in the development of perovskite solar cells (PSCs), marked by significant advancements in efficiency, stability, and scalability. Among different device architectures and technical routes, mesoporous perovskite solar cells (MPSCs) based on TiO2/ZrO2/carbon scaffold and screen-printing fabrication process have shown unique advantages for mass production and commercialization due to the low material cost and scalable fabrication process. Through efforts on material optimization, interface engineering, and device design, the power conversion efficiency of MPSCs has steadily increased from the initial 6.64 ​% in 2013 to current 22.22 ​%. Attributing to the screen-printing-based fabrication process, printable mesoscopic PSCs have enabled large-area devices, from mini-modules to modules, and solar panels. In this review, we discuss the development and latest advances of MPSCs, and provide outlooks for further improving the performance of this promising photovoltaic technology.

Optimal Design and Simulation Analysis of Phase Change Material Composite Self-Insulating Block in a Typical Cold Region City of China in Summer

Background:: Incorporating PCMs (Phase Change Materials) into the building envelope can achieve the purpose of regulating heat transfer and enhancing indoor comfort. In recent years, lots of patents for new phase change concretes have been proposed and applied to the envelope. Objective:: This study aimed to explore the optimum phase change temperature and installation position of PCM by optimizing different concrete blocks to improve the thermal behavior of concrete compound self-insulating blocks. Methods:: Firstly, based on the existing patents, five new types of phase change self-insulating blocks were proposed. The thermal insulation performance of different blocks was tested using ANSYS simulation. Then, the feasibility of using EnergyPlus to simulate the thermal environment of the room was verified by taking a summer south-facing room in Hohhot City as a research object. Finally, 13 phase-change block types containing 4 phase-change temperatures and 3 PCM installation locations were designed for further testing. Results:: A three-row staggered perforated block was selected, and the heat transmission coefficient of the masonry wall was 0.437 W/(m2·K). The optimal phase change temperatures of outdoor, medium- temperature, high-temperature, and low-temperature periods in summer, were 24.0 oC, 30.0 oC, and 28.0 oC, respectively. The optimal phase change temperature in the whole summer was 26.0~ 28.0 oC, and the best phase transition layer location was the inner hole of the block. Conclusion:: The PCM mounting position has a greater effect on room temperature than the PCM phase change temperature. The study results are of great significance for stabilizing room temperature and building energy conservation.

Quantitative assessment of cement bridges and voids in cement-stabilized permeable base materials using a mask R-CNN-based CT image segmentation strategy

Accurate extraction of aggregates, cement bridges, and voids in permeable cement-stabilized base materials (PCBM) is a challenging task. This paper proposed a segmentation and reconstruction paradigm for raw CT slice images using a mask regional convolutional neural network (Mask R-CNN). The results demonstrate that the proposed method effectively segments and reconstructs unclear raw CT slice images, providing a convenient and advanced tool for accurately assessing the meso-scale structures of cement bridges and voids in PCBM prepared with different combinations of cement content and compaction force. An increased cement content or compaction force results in the migration of cement paste, leading to thicker localized cement bridges and blockage of permeable pore space. This phenomenon further disrupts the homogeneous distribution of cement bridges and voids. An increased compaction force tends to elongate and flatten pore throats, while an increased cement content may clog voids, rendering them impermeable. The vertical permeability of the PCBM is significantly greater than the horizontal permeability, which should be considered during material design optimization. The proposed method could serve as a reference for microscopic analysis and structural design optimization of PCBM.

Optimizing Thermoelectric Performance of Hybrid Crystals Bi2O2Se1-xTex in the Bi2O2X System.

In addressing the global need for sustainable energy conversion, this study presents a breakthrough in thermoelectric materials research by optimizing the Bi2O2Se1-xTex system in the Bi2O2Se/Bi2O2Te pseudobinary series. Leveraging the principles of innovative transport mechanisms and defect engineering, we introduce tellurium (Te) doping into Bi2O2Se to enhance its thermoelectric properties synergistically. With the help of various advanced characterization tools such as XRD, SEM, TEM, XPS, FTIR, TGA, LFA, and DSC, combined with relevant resistance and density measurement techniques, we conducted an in-depth exploration of the complex interactions between various factors within thermoelectric materials. We recognize that the balance and synergy of these factors in the thermoelectric conversion process are crucial to achieving efficient energy conversion. Through systematic research, we are committed to revealing the mechanisms of these interactions and providing a solid scientific foundation for the optimal design and performance enhancement of thermoelectric materials. Finally, the advantage coefficient (ZT) of the thermoelectric material has been significantly improved. The crystallographic analysis confirms the formation of a continuous series of mixed crystals with varying Te concentrations, adhering to Vegard's law and exhibiting significant improvements in electrical and thermal conductivities. The Bi2O2Se1-xTex crystals, particularly the Bi2O2Se0.6Te0.4 composition, demonstrate a peak ZT of 0.86 at 373 K. This achievement aligns with recent advancements in defect-enabled mechanisms and band convergence and sets a new standard for high-performance thermoelectrics. The study's findings contribute significantly to the ongoing quest for efficient thermal-to-electrical energy conversion, offering a promising avenue for future sustainable energy technologies.

Recent Progress in Dopant-Free and Green Solvent-Processable Organic Hole Transport Materials for Efficient and Stable Perovskite Solar Cells.

Dopant-free hole transport layers (HTLs) are crucial in enhancing perovskite solar cells (pero-SCs). Nevertheless, conventional processing of these HTL materials involves using toxic solvents, which gives rise to substantial environmental concerns and renders them unsuitable for large-scale industrial production. Consequently, there is a pressing need to develop dopant-free HTL materials processed using green solvents to facilitate the production of high-performance pero-SCs. Recently, several strategies have been developed to simultaneously improve the solubility of these materials and regulate molecular stacking for high hole mobility. In this review, a comprehensive overview of the methodologies utilized in developing dopant-free HTL materials processed from green solvents is provided. First, the study provides a brief overview of fundamental information about green solvents and Hansen solubility parameters, which can serve as a guideline for the molecular design of optimal HTL materials. Second, the intrinsic relationships between molecular structure, solubility in green solvents, molecular stacking, and device performance are discussed. Finally, conclusions and perspectives are presented along with the rational design of highly efficient, stable, and green solvent-processable dopant-free HTL materials.

A methodology for stress-strain behavior characterization and mixture optimization of recycled aggregate concrete based on machine learning

The characterization of stress-strain behaviors of recycled aggregate concrete (RAC) excluding physical properties of recycled aggregates (RAs) may result in an inaccurate prediction of mechanical responses in practical applications. In this study, a data-driven model using a refined long short-term memory (LSTM) network is established based on the Bayesian optimization algorithm, with the motivation to accurately predict the uniaxial compressive stress-strain behaviors of RAC, including the stress-strain relation, elastic modulus, peak stress, and the peak strain. Training and testing of the proposed model require the integration of the mixture content and the fundamental physical properties of RAs with the stress-strain relation of ordinary concrete featured by prominent sequential attributes. Upon a dataset containing 100 experimental samples from independent studies, covering a wide range of RA substitution rates, the superior prediction capability of the proposed LSTM network is demonstrated in comparison with the analytical results of three empirical mechanics-driven models. Finally, the trained LSTM network is further employed to optimize the mixture for RAC using the Bayesian optimization technique innovatively, to achieve a balance between the mechanical performance and requirement to the quality of RAs. This study constitutes a beneficial addition to the understanding of the RAs-dependent stress-strain behaviors of RAC from the perspective of the data paradigm and provides a practical tool for the optimal design of RAC materials and structures.

Simultaneous optimal tri-directional distribution of material and porosity in functionally graded plates under free vibration

This paper for the first time attempts to find the simultaneously optimal three-dimensional distribution of porosity and material phases in functionally graded materials (FGMs) model that altogether maximize the natural frequency of porous FG plates. By using the same concept of non uniform rational B-splines (NURBS) based interpolation for the material distribution, the problem of finding the optimal porosity distribution is enabled. An upper bound of porosity is pointed out, which is necessary for considering the porosity design variables. Generalized shear deformation theory (GSDT) in the framework of isogeometric analysis (IGA) for free vibration analysis of the porous FG plates is verified with previous works. The findings are: in the optimal design of material only, the uniformly distributed pores have a neutral or detrimental effect on 4-side constrained plates but slightly increase the frequency for the cantilever plate; and with that same amount of porosity, the simultaneously optimal distributions of pores, similar to those in bio-materials or natural bones in the way that are most foam-like in the center or at the furthest from the boundaries, result in lighter yet of significantly elevated vibration frequency structures.

Methods and tools for assessing the accuracy of composite property models

Property modeling is essential for optimal application and efficient design of new composite materials. Although numerous models of composite properties are available in the literature, there is a lack of rigorous validation of these models. This paper introduces a freely distributed collection of experimental data on the electrical and dielectric properties of composites and an open-source program package for modeling and testing composite property models. The software provides a quantitative estimation of prediction accuracy, making it a valuable tool for assessing the quality of a composite model. The paper demonstrates the use of the proposed tools to estimate two-phase models of composite electrical conductivity that account for the filler shape. The results of this test showed that the examined models failed to simulate the shape of the filler. Also, the article gives an example of the comparison of three-phase models of relative permittivity of composites with fitting parameters. In addition, the study presents the analysis of errors in the approximation of experimental data by the model, as well as recommendations on methods and selection of criteria for evaluating the quality of models.

Investigating the Influence of Inlet Relative Humidity on Polymer Electrolyte Membrane Fuel Cell Performance by Visualizing 4-D Water Distributions in Gas Diffusion Layers

The catastrophic effects of atmospheric greenhouse gases and the depletion of non-renewable resources has led to the urgency to develop clean, sustainable energy technologies to meet increasing energy demands. However, the intermittent nature of current renewable energy technologies warrants the acquisition of on-demand renewable energy through either energy production or storage methods. Polymer electrolyte membrane fuel cells (PEMFCs) are promising candidates for this task, as they utilize the most abundant element on Earth, hydrogen, to produce high amounts of power under rapid changes in load with little to no greenhouse gas emissions (1). Therefore, PEMFCs have great potential to help offset the negative impact of atmospheric pollution due to excessive carbon emissions. However, liquid water management issues associated with high power output of the fuel cell typically leads to reduced performance and durability of the fuel cell, and thereby hinders global implementation of these devices (2). To minimize these losses and improve GDL material designs, an understanding of the relationship between product liquid water distributions in the cathode GDL and transport properties of PEMFCs under varying operating conditions is highly valuable. Previous works have characterized the effect of operating temperature on liquid water pathways and distributions in GDLs by visualizing operando PEMFCs with 3D imaging techniques such as X-ray computed tomography (CT) (3). The high-speed, high-resolution capabilities of these imaging techniques enable the visualization of dynamic pore-scale activity to elucidate transport mechanisms in the GDL.In this work, the effect of inlet relative humidity on the formation and distribution of liquid water pathways in cathode GDLs is investigated by imaging a PEMFC operando with synchrotron X-ray CT at high spatial resolution, enabling the resolution of water in the individual pores of the GDL. The contribution of a microporous layer (MPL) is also explored by imaging a cell with an MPL and without. Imaging is conducted on a specialized cell designed to facilitate continuous rotation about the CT stage, enabling fast acquisition of consecutive scans to achieve high temporal resolution useful for visualizing the dynamic development of preferential water pathways. Additionally, electrochemical impedance spectroscopy was performed to quantify mass transport losses. The sequence of CT images was utilized to capture the dynamics of liquid water development as well as stabilized water distributions. Visualizing the reconstructed images shows that as current increases, water production increases, and the development of water pathways to breakthrough at the flow field interface is observed. Additionally, results show that an increase in relative humidity led to a significant increase in cathode GDL water saturation.The contribution of this study to understanding transport mechanisms in GDL materials is significant to the characterization and optimal design of materials for improved PEMFC performance. Ultimately, the goal of this work is to accelerate the worldwide adoption of PEMFCs as a sustainable, reliable solution to replace conventional carbon-emitting energy sources.1. Alaswad et al., J. Hydrog. Energy, 41, (2016)2. Nagai et al., J. Power Sources, 435, (2019)3. D. Shum et al., Electrochem. Acta, 256, (2017)

Strength Formation and Failure Mechanism Analysis of Cement-Stabilized Laterite Granules Based on Numerical Simulation

The poor grading and significant differences in the mechanical properties of laterite granules in West Africa limit the application of this typical material in road structures. In this paper, the poorly graded laterite granule was blended with fine sand and stabilized with cement to improve the strength of laterite granules. An innovative combination of laboratory tests and numerical simulation analysis using the numerical simulation software PFC2D 5.0 was used to investigate the cement-stabilized laterite granule’s strength formation and failure mechanisms. Laboratory test results show that when the sand content is 40%, the grading curve is close to the maximum theoretical density lines (MTDLs), and the unconfined compressive strength of cement-stabilized laterite granules increased by 35.2% as the cement dosage increased from 2.5% to 5.0%. Numerical simulation tests show that the strength failure of cement-stabilized laterite granules is shear. The failure surface is tilted and through with the axial direction, and the compressive and tensile stresses between the particles cause the failure of the specimen. The simulation test results are close to the laboratory test results, and the deviation rate is less than 10%. It can guide the optimal grading design and strength prediction of cement-stabilized laterite granular materials and provides a basis for reducing laboratory tests and accurate design for such research in the future.