Changes In Lattice Parameters Research Articles

Local Structure, Structural, Vibrational, and Optical Properties of Natural Zircon

Structural properties of Indian metamict single zircon crystals are studied by comparing their properties with those of synthetic zircon synthesized via solid‐state reaction method, which serves as the standard. X‐Ray diffraction (XRD) data reveal changes in lattice parameters and the presence of strain, metamictization, etc. It is found that the degree of crystallinity is ≈63.8% indicating the simultaneous presence of crystalline and disordered regions. These changes are likely due to the presence of several radioactive/nonradioactive elements. The presence of such elements is observed and the sample composition is analyzed through total reflection X‐Ray fluorescence. XRD crystallographic data are further utilized as input for analyzing X‐Ray absorption spectroscopy data recorded around Zr central absorbing atom. X‐Ray absorption near‐edge structure shows slight modification in the white line feature and some disorder compared to the synthetic one. Reduced coordination number observed from extended X‐Ray absorption fine structure suggests the presence of disorder in local structure. Micro‐Raman spectroscopy indicates that crystalline behavior varies across different locations, suggesting that the sample has undergone varying degrees of metamictization, confirming a nonuniform distribution of elements. The work documents and analyses structural evolution within isolated silica tetrahedron network in association of Zr4+ cation as a function of self‐irradiation and recovery over millions of years and correlating the same with optical properties.

High‐pressure studies of Mn2(C2H6N6)4(NO3)4·2H2O by Raman scattering, infrared absorption, and synchrotron X‐ray diffraction

AbstractMn2(C2H6N6)4(NO3)4·2H2O (Mn) as one of the energetic coordination complexes was chosen for high‐pressure research. In this work, Mn was analyzed by in situ Raman scattering, infrared absorption, and synchrotron angle‐dispersive X‐ray diffraction (ADXRD) technologies up to ~20 GPa at room temperature. The vibrational modes of Mn at ambient pressure were comprehensively resolved based on the experimental results. Detailed spectral analyses revealed that Mn underwent three pressure‐induced phase transitions at 0.5, 2.5, and 5.7 GPa, respectively. ADXRD experiments confirmed the existence of these three phase transitions in Raman and infrared spectra analyses. Based on the analysis of the vibrational spectra and the changes of lattice parameters under pressure, it can be considered that the deformation of the 3‐hydrazino‐4‐amino‐1, 2, 4‐triazole (HATr) ligand led to the first phase transition, and the distortion of the triazole ring induced the second phase transition, and the rearrangement of the hydrogen bonds resulted in the third phase transition. In addition, it can be inferred from Raman spectra and ADXRD data that Mn may have experienced the abnormal expansion during the first phase transition. This work may lay the foundation for further investigating the structure and properties of energetic coordination complexes under pressure.

Lattice variation as a function of concentration and grain size in MgO–NiO solid solution system

The study aimed to understand how changes in crystal's size affect the lattice parameters and crystal structure of Mg1-xNixO solid solution for six X values ranging from x = 0 to x = 1. Mg1-xNixO was synthesized via two different wet-chemical techniques: the sol-gel and the microwave hydrothermal method, both followed by calcination at different temperatures of 673, 873, 1073, 1273 and 1473 K. As annealing caused grain growth, the varied temperature range allowed to examine a wide range of grain sizes. The lattice parameters and x values were determined from XRD (X-ray diffraction) peak positions and intensities respectively. The grain size was evaluated by XRD line profile analysis and supported by SEM (scanning electron microscope) observations. At the temperatures of 673 and 873 K grain size was in the nanometric range and from 1073 K and above grain size was in the micrometric range. A non-monotonic lattice variation versus grain size was found for each concentration. When grain size decreased there was a slight contraction, however for grain size in the nanometric range there was a severe lattice expansion. Both lattice parameter changes were explained by two effects acting together: contraction due to surface stress and expansion due to weakening of the ionic bonding at nanocrystalline particles. In this current research study, the lattice parameter was mapped in two dimensions: concentration and grain size. The findings of this study provided valuable insights into the lattice variation in the MgO–NiO solid solution system.

Structural and magnetic properties of cadmium oxides with different annealing temperatures

A series of cadmium oxide samples (CdOs) were synthesized by thermal treatment method with various annealing temperatures (TA = 500 ℃ - 900 ℃). All samples crystallize in a pure cubic structure with Fm3̅m symmetry. The crystallite size, lattice parameter and volume change slightly with TA, and show an unexpected inflection point for the sample with TA = 800 ℃ (CdO-800), while the average particle size increases monotonically from ~0.4µm to ~3.0µm. Distinct ferromagnetic features accompanied by diamagnetic and/or paramagnetic phases were detected. The XPS data indicate the valence of cadmium and oxygen vacancy concentration varies with TA, which are responsible for the ferromagnetic origin in CdOs. CdO-800 shows the maximum magnetization, significant coercive force and residual magnetization. Oxygen vacancy plays a crucial role in the ferromagnetic performance, which can be effectively controlled by changing the sintering temperature. This work claims new characteristics for CdO besides optical and semi-conducting, which may be important in the preparation and possible applications for CdO dilute magnetic semiconductors.

Environmental-related applications of ZnO nanopowders: Photocatalytic activity and photoluminescence response to ethanol

Zinc oxide (ZnO) and copper-doped zinc oxide (ZnO:Cu) nanopowders were synthesized via solvothermal methods using methanol and hexamethylenetetramine (HMTA). Undoped ZnO nanopowders underwent calcination in O2-rich and H2-rich atmospheres at 600 °C. Samples were studied by scanning electron microscopy, Brunauer–Emmett–Teller (BET) surface area analysis, X-ray diffraction (XRD), and Raman, photoluminescence (PL) and UV–vis absorbance spectroscopies. The doping and calcinations led to a reduction of the optical bandgap of the nanopowders, while their structure remained hexagonal wurtzite with some changes in lattice parameters and average nanoparticle sizes. The Cu2+ doping led to a BET surface area and violet PL component increase. Samples were also examined for environmental related applications, namely as photocatalyzers for dye degradation and as ethanol optical sensors. For photocatalytic activity in methylene blue degradation under UV, H2-rich calcined powders excelled, with a rate constant of −0.076 min−1, surpassing −0.057 min−1 (ZnO:Cu), −0.056 min−1 (O2-rich calcination), and −0.041 min−1 (as-grown ZnO). We propose that this improvement can be attributed to the formation of ZnO/Zn interfaces stemming from the reduction of surface interstitial zinc by H2 during calcination, in addition to the observed reduction of the ZnO bandgap. The doped nanopowders PL also showed excellent response when exposed to ethanol vapor.

The significant impact of the crystallization of cementite in high carbon steel wire on its torsional performance

This article investigates the mechanism behind the significant differences in torsional properties of high carbon steel wire rods under two different drawing conditions when subjected to the same hot-dip galvanizing treatment. In our experiment, two types of drawn wires were annealed at 200–500 °C. X-ray diffraction, transmission electron microscopy, and high-resolution transmission electron microscopy were used to comprehensively analyze the changes in ferrite lattice parameters, the dissolution of cementite, and the crystallization process under the two drawing conditions. The finite element method is used to simulate the strain in different drawing processes. The experimental results indicate that the wire subjected to less equivalent plastic strain shows good torsion ability during wire drawing, which is due to the slow crystallization process of cementite dissolved in ferrite during hot dip galvanization.

Exploring the Regulatory Mechanism of ZnS Materials under Stress and Re Doping: Insights from Density Functional Theory

The application prospects of ZnS stress luminescent materials cover many fields such as high‐precision structural monitoring, smart materials, biomedical imaging, and new sensor technologies, which bring broad application prospects and significance to them in the fields of engineering, medicine, and scientific research. In this article, the electronic structure and optical properties of ZnS materials are successfully regulated by applying pressure and doping rare earth metals (Re), and it is found that the regulation of the luminescence properties of ZnS is the result of stress and doping interactions. Specifically, when pressure is applied or Re metal doping, the lattice structure is deformed and the atomic spacing is adjusted, which affects the electronic energy level distribution and optical properties of ZnS materials. Computational analysis of density functional theory (DFT) reveals the microscopic mechanisms behind these changes, including changes in lattice parameters, adjustment of bond length, and changes in band structure. This study provides theoretical guidance for the design and synthesis of high‐performance and high‐stability ZnS light‐emitting materials, and is of great significance for expanding the application of ZnS in the field of lasers and sensors.

Austenite formation in a medium-Mn steel during intercritical annealing via in situ high-energy X-ray diffraction

The microstructural evolution of a prototype Fe-0.15C-5.56Mn-1.1Si-1.89Al medium-Mn third-generation advanced high strength steel (3G AHSS) with a martensite-ferrite (MF) starting microstructure during intercritical annealing was determined in situ using high energy X-ray diffraction (HEXRD). Intercritical annealing was carried out at 665 °C and 710 °C for 120 s and 240 s, followed by cooling to room temperature. HEXRD data were analyzed to monitor the austenite fraction and lattice parameters throughout the thermal cycle. During isothermal holding, the austenite fraction increased, up to 31% and 45% for the samples annealed for 120 s, and up to 33% and 46% for the samples annealed for 240 s at 665 °C and 710 °C, respectively. Observed changes in lattice parameters during isothermal holding were attributed to composition changes due to the partitioning of C between austenite and ferrite. Diffusion simulations using DICTRA were used to calculate solute partitioning during intercritical annealing, providing further insights into both austenite growth and the distribution of alloying elements within the austenite.

Design multifunctional Mg–Zr coatings regulating Mg alloy bioabsorption

Magnesium (Mg) alloys are widely used for temporary bone implants due to their favorable biodegradability, cytocompatibility, hemocompatibility, and close mechanical properties to bone. However, rapid degradation and inadequate strength limit their applicability. To overcome this, the direct current magnetron sputtering technique is employed for surface coating in Mg-based alloys using various zirconium (Zr) content. This approach presents a promising strategy for simultaneously improving corrosion resistance, maintaining biocompatibility, and enhancing strength without compromising osseointegration. By leveraging Mg's inherent biodegradability, it has the potential to minimize the need for secondary surgeries, thereby reducing costs and resources.This paper is a systematic study aimed at understanding the corrosion mechanisms of Mg–Zr coatings, denoted Mg-xZr (x = 0–5 at.%). Zr-doped coatings exhibited columnar growth leading to denser and refined structures with increasing Zr content. XRD analysis confirmed the presence of the Mg (00.2) basal plane, shifting towards higher angles (1.15°) with 5 at.% Zr doping due to lattice parameter changes (i.e., decrease and increase of ``c” and ``a” lattice parameters, respectively). Mg–Zr coatings exhibited ``liquidphilic” behavior, while Young's modulus retained a steady value around 80 GPa across all samples. However, the hardness has significantly improved across all samples’ coating, reaching the highest value of (2.2 ± 0.3) GPa for 5 at.% Zr. Electrochemical testing in simulated body fluid (SBF) at 37 °C revealed a significant enhancement in corrosion resistance for Mg–Zr coatings containing 1.0–3.4 at.% Zr. Compared with the 5 at.% Zr coating which exhibited a corrosion rate of 32 mm/year, these coatings displayed lower corrosion rates, ranging from 1 to 12 mm/year. This synergistic enhancement in mechanical properties and corrosion resistance, achieved with 2.0–3.4 at.% Zr, suggests potential ability for reducing stress shielding and controlled degradation performance, and consequently, promising functional biodegradable materials for temporary bone implants.

Effect of metal doping on the laser induced damage of KDP crystals: A first-principles study

KH2PO4 (KDP) crystal is a kind of widely used nonlinear optical material, but its manufacturing process produces various defects which influence the laser induced damage threshold (LIDT) of the KDP crystal. This work studies the influence of the metal doping defects (Na, Cr, Co, Ni, Zn and Pb) on the stability, electronic structure, optical and mechanical properties of KDP crystal by the density functional theory (DFT) calculation. Results show that the change of lattice parameters and bond lengths, and the formation energies of the metal doped KDP have close relationship with the radius of the doped metal atoms. The electronic and optical calculations show that the Na doping defects have little effect on the energy band and optical properties of KDP crystals, but Cr, Zn and Pb doping defects show large optical absorption peaks. Meanwhile, the Cr, Co, Ni and Pb atoms have great influence on the mechanical properties of the KDP. Therefore, the KDP synthesis process needs to pay particular attention to control Cr and Pb doping defects to avoid decreasing the LIDT of KDP. This work explains the effect of metal doping on the laser damage resistance of KDP crystals and provides a theoretical basis for enhancing the performance of KDP crystals.

Wood-Derived Graphite: A Sustainable and Cost-Effective Material for the Wide Range of Industrial Applications

The study explored the graphitization of wood through two distinct methods: a high-temperature approach at 2400 °C and a low-temperature technique at 1400 °C using a catalyst. The graphitization properties were assessed by conducting thermal experiments at various temperatures (1100 °C, 1400 °C, 1800 °C, 2000 °C, and 2400 °C), both with and without a catalyst. The development of graphite lattices was quantitatively analyzed using an array of techniques: X-ray diffractometer (XRD), Raman spectroscopy, high-resolution transmission electron microscopy (HR-TEM), and Fourier transform infrared spectroscopy (FTIR). The XRD analysis highlighted temperature-dependent changes in lattice parameters (d002, La, and Lc), while Raman spectroscopy tracked alterations in the D to G peak ratio (D/G) with temperature. An increase in temperature is correlated with a rise in the number of graphene layers and the degree of graphitization. Notably, the process of graphite lattice formation varied across the experimental temperature spectrum. The use of a catalyst resulted in a reduced d002 spacing, signifying an enhanced degree of graphitization. Moreover, the catalyst promoted a consistent and smooth graphitization process throughout the heating stages. In contrast, graphitization without a catalyst occurred at higher temperatures, specifically between 1800 °C and 2000 °C, with the d002 value stabilizing around 0.338 nm. The catalyst proved instrumental in transforming the initial structure into well-ordered graphite at lower temperatures. This investigation underscores the potential and benefits of employing a catalyst to generate high-quality graphite from wood at reduced temperatures, paving the way for sustainable and economically viable applications of this material.

High-pressure phase transformations and lattice distortions in industrial AISI 1070 steel: Insights from Debye-Scherrer ring integration

In this study, the behavior of the industrially prominent AISI 1070 pearlitic steel under pressures up to 35 GPa was meticulously explored. Leveraging the 1D integration patterns from the Debye-Scherrer rings, we introduced a groundbreaking method to quantify dislocation densities, providing a novel lens to understand lattice distortions in such widely-used steels. At 5 GPa, the decomposition of cementite became evident, corroborated by changes in lattice parameters and dislocation densities. As the pressure neared to 10 GPa, the emergence of Hägg carbide was observed. The hallmark discovery was the phase transition from BCC to HCP around 20 GPa. This transformation bore witness to further distortions in the HCP structure with mounting pressures. Finally, molecular dynamic simulations revealed a mostly BCC to HCP transformation via an intermediary FCC phase at crystalline defects, elucidating observed orientations and phase transformation pathways.

First-principles investigation of structural electronic magnetic and thermodynamic properties of CdS alloyed with Co transition metal

This research work investigates the structural, electronic, and magnetic properties of Cd1–xCoxS compounds. The supercells with 16 atoms have been studied by substituting a Cd atom with a Co atom in the cubic unit cell CdS from x = 0 to x = 1 in a Zinc-Blende structure based on the first principles of spin-polarized density functional theory as implemented in the WIEN2k code. The full potential augmented plane wave method FP-LAPW (Full potential linear augmented plane wave) was used in this study to evaluate the structural properties of the compounds, the exchange–correlation term is based on the PBE-GGA (Perdew–Burke–Ernzerhof generalized gradient approximation). For other properties, such as electronic structures, densities of states, and magnetic properties, the TB-mbj GGA (Tight Binding modified Becke–Johnson) exchange potential approximation is utilized. In addition to these properties, the thermodynamic properties were added advantage to clarify their comportment as temperature variation. The analysis of the density of spin-polarized states showed the ferromagnetic character with a from x = 0.125 to x = 0.875. The calculated total magnetic moments of Cd1–xCoxS are addressed concerning the change in lattice parameters. To track the shift brought on by adding Co, we ran our calculationsfrom x = 0.125 to x = 0.875 for Cd1–xCoxS compounds. Hence, the negative energyformation indicates that our compound can be made experimentally. The material may be used for solar cell applications. In summary, our findings represent a guide for future research. The findings of this work might provide useful direction for the usage of this alloy system in a variety of device applications, For example in high-efficiency tandem solar cells, magnetic sensors, and photoconductive detector applications.

Probing the account of phase transition upon electrochemical cycling of the P2-Na0.67Ni0.15Fe0.2Mn0.65O2 layered oxide cathodes for sodium-ion batteries

Layered P2-Na0.67Ni0.15Fe0.2Mn0.65O2 (P2-NFM) cathode material has attracted great attention in sodium-ion batteries due to its high theoretical capacity, low cost, and environmental friendliness. However, P2-NFM exhibits irreversible phase transition and slip of transition metal layers in the high voltage range during charging process, leading to a gradually declined performance of the cathode material. It is therefore necessary to investigate the mechanism of phase transition of P2-NFM as well as the effect of phase transition on its performance. Herein, utilizing ex situ x-ray diffraction spectroscopy and x-ray photoelectron spectroscopy, the crystal structure and TM (transition-metal) bonding changes caused by phase transition are elucidated. It is found that P2-NFM is prone to undergo an irreversible P2-O2 phase transition at high voltage, causing changes in lattice parameters and rapid capacity decay. The irreversible phase transition is mainly due to he dynamic transformation of valence states of Fe and Ni in P2-NFM materials at high voltage. It is this process that results in irreversible fluctuations in the bond lengths between these elements and oxygen, consequently instigating interlayer slip within the material. Besides, the charge compensation mechanism of P2-NFM has been elucidated based on the study of its initial charging process. Results show that the charge compensation is mainly contributed by Ni and Fe in the high voltage range, while by a small amount of Mn in the low voltage range. It reveals the essential cause of the adverse phase transition of P2-NFM materials and points out the direction for improving the cycling stability of these layered oxide materials.

Structural and morphological evolution of biogenic hydroxyapatite: Effects of heating and cooling treatment

Despite extensive research, many aspects of biogenic hydroxyapatite (BHA) structural changes during heating remain unresolved. This work aims to understand how heating and cooling affect the growth of BHA crystallites obtained from porcine bone through an in-situ study. Wavelength-dispersive X-ray fluorescence of BHA has revealed the presence of trace elements such as Si, Al, Fe, Mg, and K. These elements serve as substitutional defects within the BHA structure. Vibrational analysis using infrared spectroscopy helped to verify the removal of the organic phase by combustion. In situ high-temperature X-ray diffraction and Rietveld refinement were used to analyze the changes in BHA crystallite size, lattice parameters, and microstrain. High-resolution micrographics confirmed the simulation of crystal habit using family planes (002), (111), (100), and (110) and validated the removal of organic material. Remarkably, the crystallite size increased dramatically after organic debris removal and coalescence events, while it remained constant before coalescence temperature.

Adaptive Phase or Variant Formation at the Austenite/Twinned Martensite Interface in Modulated Ni–Mn–Ga Martensite

AbstractThe crystal structure and transformation path from austenite to 10M martensite in Ni–Mn–Ga single crystal are examined employing high‐energy synchrotron radiation, scanning, and transmission electron microscopy. Using temperature gradient, an austenite/twinned martensite interface is stabilized revealing the crystal structure and microstructure of both phases and the transformation sequence across the interface. Depending on the distance from the interface, three distinct types of martensite crystal lattice, namely simple tetragonal and two monoclinic modulated ones, that is, 10M′ and 10M are confirmed. In situ measurements show that lattice mismatch formed at the habit plane is compensated by the formation of micro‐twinned and branched martensite along with an elastic change in lattice parameters. It is shown that the characteristics for periodic shuffling twin boundaries, such as modulation twins or inverted stacking faults, are installed in later stages of transformation. In other words, large microstructure elements that most efficiently accommodate the strain are installed first, and then smaller elements are operable. Overall, the experimental results show that the crystal lattice does not adapt modulated phase at the habit plane and cannot be built up from simple non‐modulated tetragonal blocks but rather a specific sequence of phase transformations using shear/shuffling deformation takes place.

Probing electronic, magnetic and thermal properties of NiMnSb Half-Heusler alloy for spintronics as an environmentally friendly energy resource: A DFT+U and Monte Carlo study

The NiMnSb Half-Heusler alloy has a high Curie temperature (Tc = 720 K) and high spin polarization (P = 100%), which makes it one of the good magnetic materials with exceptional structural, electrical, magnetic, and thermo-elastic properties. Using Density Functional Theory with Hubbard correction and Monte Carlo methods, we have probed the electronic, magnetic and thermal properties of NiMnSb. The computational study found a lattice parameter of 5.91Å and an integer value of total moment magnetic equal to 4μB using GGA method. However, using the Hubbard correction, these values increased by 0.17% and 9.25% to the experimental results, respectively, which also resulted in the destruction of the Half-metallic behavior. The high total magnetic moment is preserved despite bulk and axial strain by varying the relative change of lattice parameter and c/a ratio. The variation of spin polarization against the change of lattice parameter to experimental value reveals a very strong spin polarization between -2.2% and 0.2%. The thermal properties show that the alloy under probing is more stable, both thermodynamically and thermo-mechanically. The Monte Carlo simulation shows that NiMnSb’s strong ferromagnetic property stays its high as the temperature rises to 720 K. Above 720 K, NiMnSb joins the group of paramagnetic materials.

Room temperature properties of microstructure and resistivity of alkaline earth – doped on lanthanide manganite

Microstructure of material has a strong relation with resistivity property. Here we report our interesting sample of La0.7(Sr1-xBax)0.3MnO3 (x = 0, 0.3, 0.6, and 0.9) material that has been synthesized by using sol-gel method successfully. All pattern of X-ray diffractometer (XRD) on the successful samples show that all samples are single phase confirmed without significant crystal disorder. The XRD pattern refinement yield that all samples formed R-3c space group with a rhombohedral structure. Although the substitution of Ba2+ to Sr2+ ions have significant difference in atomic radius; it does not change the crystal structure. However, the alkaline earth – doped on lanthanide manganite causes a change in lattice parameters which is followed by shifted of average crystal size, bond length, cell unit volume and bond angle at Mn-O-Mn. The microstructure results by means of scanning electron microscope (SEM) characterization shows that substitution of Ba2+ ions decrease the grain size and yield agglomeration. The relation on the microscopic result resistively confirmed by cryogenic magnetometer characterization in the concentration x = 0 has minimum resistivity of 1.28.10-3 Ωm and the maximum resistivity in the concentration x = 0.9 is 1.85.10-1 Ωm. The Ba2+ doped into Sr2+ in lanthanum manganite may cause a wider resistivity range.

Investigation of structural, mechanical, electronic and optical responses of Ga doped aluminum arsenide for optoelectronic applications: By first principles

Owing to the rapidly increasing performance of ternary semiconductors; Aluminium Gallium Arsenide (Al1-xGaxAs; x = 0, 0.25, 0.50, 0.75) has been studied by first-principles calculations in Cambridge Serial Total Energy Package (CASTEP-Code). Density functional theory in the frame of full potential linear augmented plane wave (FP-LAPW) is used. The structural, electronic, and optical behavior of the Zinc Blend (ZB) structure of AlAs with Ga impurity was computed by using generalized gradient approximation (GGA) as exchange potential and Perdew-Burke-Ernzerhof (PBE) as functional. Changes in lattice parameters (a), bulk modulus (66.07–76.85), hardness (5.79–8.91) and machinability (1.36–1.46), band gap energy (Eg), and optical properties are computed and discussed in this work. Lattice parameters and elastic constants showed excellent agreement with the reported data whereas some properties were found to excel much more than the theoretical reports. Remarkable bandgap reduction from 1.7eV to 0.28eV is very encouraging in its low-energy applications in UV and visible ranges. Real (Re) and Imaginary (Img) parts of the dielectric function and refractive index shifts towards lower energy values show good agreement with those of theoretical and experimental works. We contribute to the knowledge and characterization of Al1-xGaxAs facilitating its integration into various technological advancements such as photovoltaic, laser, diodes, and high-frequency transistors.

Enhancing antioxidant properties of CeO2 nanoparticles with Nd3+ doping: structural, biological, and machine learning insights.

The antioxidant capabilities of nanoparticles are contingent upon various factors, including their shape, size, and chemical composition. Herein, novel Nd-doped CeO2 nanoparticles were synthesized and the neodymium content was varied to investigate the synergistic impact on the antioxidant properties of CeO2 nanoparticles. Incorporating Nd3+ induced changes in lattice parameters and significantly altered the morphology from nanoparticles to nanorods. The biological activity of Nd-doped CeO2 was examined against pathogenic bacterial strains, breast cancer cell lines, and antioxidant models. The antibacterial and anticancer activities of nanoparticles were not observed, which could be associated with the Ce3+/Ce4+ ratio. Notably, the incorporation of neodymium improved the antioxidant capacity of CeO2. Machine learning techniques were employed to forecast the antioxidant activity to enhance understanding and predictive capabilities. Among these models, the random forest model exhibited the highest accuracy at 96.35%, establishing it as a robust computational tool for elucidating the biological behavior of Nd-doped CeO2 nanoparticles. This study presents the first exploration of the influence of Nd3+ on the structural, optical, and biological attributes of CeO2, contributing valuable insights and extending the application of machine learning in predicting the therapeutic efficacy of inorganic nanomaterials.