Pub Date : 2026-01-13DOI: 10.1016/j.matchemphys.2026.132049
Muhammad Azeem Ullah , Ayesha Azeem , Hashim Naseer , Muhammad Raheel , Salman Ali Khan , Mohamed A. Afifi , Muhammad Abubaker Khan
This study investigates the cryogenic tensile behavior and deformation mechanisms of cost-effective, Co-free (Fe50Mn27Cr13Ni10)100-xCx (x = 0, 2, 4 at. %) high-entropy alloys (HEAs) at 77 K. The results demonstrate that carbon (C) doping significantly enhances the mechanical performance, with the 4 at. % C alloy achieving an impressive YS of ∼1003 MPa and an ultimate tensile strength of ∼1490 MPa, while retaining a good elongation of ∼33 %. Multi-scale electron microscopy reveals that this exceptional performance is governed by a C-induced reduction in stacking fault energy (SFE), which suppresses dislocation slip and activates extensive mechanical twinning. Quantitative analysis confirms that the deformation twin area fraction reaches nearly 60 % in the high-C alloy. The superior strength and strain hardening originate from a synergistic combination of static strengthening (provided by Cr23C6 precipitates and interstitial C) and dynamic strengthening (via the continuous microstructural refinement of the TWIP effect). These findings validate the potential of interstitial doping in Co-free HEAs as a potent strategy for developing next-generation cryogenic structural materials.
{"title":"Synergistic strengthening from carbides and twinning unlocks exceptional cryogenic properties in a C-doped high-entropy alloy","authors":"Muhammad Azeem Ullah , Ayesha Azeem , Hashim Naseer , Muhammad Raheel , Salman Ali Khan , Mohamed A. Afifi , Muhammad Abubaker Khan","doi":"10.1016/j.matchemphys.2026.132049","DOIUrl":"10.1016/j.matchemphys.2026.132049","url":null,"abstract":"<div><div>This study investigates the cryogenic tensile behavior and deformation mechanisms of cost-effective, Co-free (Fe<sub>50</sub>Mn<sub>27</sub>Cr<sub>13</sub>Ni<sub>10</sub>)<sub>100</sub><sub>-x</sub>Cx (x = 0, 2, 4 at. %) high-entropy alloys (HEAs) at 77 K. The results demonstrate that carbon (C) doping significantly enhances the mechanical performance, with the 4 at. % C alloy achieving an impressive YS of ∼1003 MPa and an ultimate tensile strength of ∼1490 MPa, while retaining a good elongation of ∼33 %. Multi-scale electron microscopy reveals that this exceptional performance is governed by a C-induced reduction in stacking fault energy (SFE), which suppresses dislocation slip and activates extensive mechanical twinning. Quantitative analysis confirms that the deformation twin area fraction reaches nearly 60 % in the high-C alloy. The superior strength and strain hardening originate from a synergistic combination of static strengthening (provided by Cr<sub>23</sub>C<sub>6</sub> precipitates and interstitial C) and dynamic strengthening (via the continuous microstructural refinement of the TWIP effect). These findings validate the potential of interstitial doping in Co-free HEAs as a potent strategy for developing next-generation cryogenic structural materials.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132049"},"PeriodicalIF":4.7,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-13DOI: 10.1016/j.matchemphys.2026.132048
Serdar Delice , Umit Erdem , Hakan Gungunes , Talip Kırındı , Erhan Aksu , Uğur Sarı
In this study, broadband electromagnetic wave absorbing nanocomposites were fabricated using NiMnGaFe Heusler nanoalloys embedded within a polyacrylonitrile (PAN) nanofiber matrix. The NiMnGaFe alloy was synthesized in bulk form and converted into nanocrystalline powders via 100 h of high-energy ball milling. Mössbauer spectroscopy, vibrating sample magnetometry (VSM), and scanning electron microscopy (SEM) revealed significant grain refinement, enhanced magnetic softness, and improved magnetic loss potential compared to the bulk alloy. The optimized nanoalloy powders were incorporated into PAN and electrospun into composite nanofibers. Structural and morphological analyses confirmed the preservation of the Heusler phase and uniform nanoparticle dispersion within the nanofiber network. Vector network analyzer (VNA) measurements demonstrated that the 100 h milled NiMnGaFe/PAN nanofibers exhibited markedly enhanced microwave absorption performance due to synergistic dielectric–magnetic losses and improved impedance matching. Notably, the 10 wt% NiMnGaFe-doped PAN nanofiber achieved an ultra-deep reflection loss of −55.08 dB at 10.8 GHz with a broad effective absorption bandwidth covering the X and Ku bands. These results indicate that nanoscale structural refinement plays a critical role in broadband microwave absorption, highlighting NiMnGaFe-based Heusler nanofibers as promising candidates for advanced electromagnetic shielding applications.
{"title":"Enhanced electromagnetic wave absorption and structural evolution of NiMnGaFe Heusler alloy nanofibers","authors":"Serdar Delice , Umit Erdem , Hakan Gungunes , Talip Kırındı , Erhan Aksu , Uğur Sarı","doi":"10.1016/j.matchemphys.2026.132048","DOIUrl":"10.1016/j.matchemphys.2026.132048","url":null,"abstract":"<div><div>In this study, broadband electromagnetic wave absorbing nanocomposites were fabricated using NiMnGaFe Heusler nanoalloys embedded within a polyacrylonitrile (PAN) nanofiber matrix. The NiMnGaFe alloy was synthesized in bulk form and converted into nanocrystalline powders via 100 h of high-energy ball milling. Mössbauer spectroscopy, vibrating sample magnetometry (VSM), and scanning electron microscopy (SEM) revealed significant grain refinement, enhanced magnetic softness, and improved magnetic loss potential compared to the bulk alloy. The optimized nanoalloy powders were incorporated into PAN and electrospun into composite nanofibers. Structural and morphological analyses confirmed the preservation of the Heusler phase and uniform nanoparticle dispersion within the nanofiber network. Vector network analyzer (VNA) measurements demonstrated that the 100 h milled NiMnGaFe/PAN nanofibers exhibited markedly enhanced microwave absorption performance due to synergistic dielectric–magnetic losses and improved impedance matching. Notably, the 10 wt% NiMnGaFe-doped PAN nanofiber achieved an ultra-deep reflection loss of −55.08 dB at 10.8 GHz with a broad effective absorption bandwidth covering the X and Ku bands. These results indicate that nanoscale structural refinement plays a critical role in broadband microwave absorption, highlighting NiMnGaFe-based Heusler nanofibers as promising candidates for advanced electromagnetic shielding applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132048"},"PeriodicalIF":4.7,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-13DOI: 10.1016/j.matchemphys.2026.132064
Mei Wang , Yijing Wang , Jiabin Zhou , Xianjie Liu , Quanjun Xiang
Acid etching is regarded as one of the most effective methods for surface tuning of non-noble metal oxides. Hence, LaCo0.8Ni0.2O3/CeO2 catalysts were prepared by a hydrothermal/wet impregnation method and further modified with acids. Three types of acids, phosphoric acid, glacial acetic acid, and tartaric acid, were selected for comparative evaluation. Characterization results indicated that tartaric acid etching improved the specific surface area of the LaCo0.8Ni0.2O3/CeO2 catalyst, and promoted uniform distribution of active sites. Simultaneously, more surface oxygen vacancies were generated. The abundant oxygen vacancies provided adequate adsorption sites for gaseous oxygen, increasing the amount of adsorbed oxygen species and enhancing the mobility of reactive oxygen species. Furthermore, tartaric acid etching strengthened the interaction between LaCo0.8Ni0.2O3 and CeO2, facilitating electron transfer between Co3+/Co2+ and Ce3+/Ce4+. Activity and cycling tests demonstrated that tartaric acid-etched LaCo0.8Ni0.2O3/CeO2 exhibited superior catalytic activity and stability for toluene oxidation compared with phosphoric acid-treated, acetic acid-treated, and unmodified LaCo0.8Ni0.2O3/CeO2 samples. This strategy of engineering oxygen vacancy to enhance the catalytic performance of non-noble metal oxides provides a theoretical basis for developing highly active catalysts for VOC oxidation.
{"title":"Surface tuning of LaCo0.8Ni0.2O3/CeO2 by acid etching to enhance catalytic performance for toluene oxidation","authors":"Mei Wang , Yijing Wang , Jiabin Zhou , Xianjie Liu , Quanjun Xiang","doi":"10.1016/j.matchemphys.2026.132064","DOIUrl":"10.1016/j.matchemphys.2026.132064","url":null,"abstract":"<div><div>Acid etching is regarded as one of the most effective methods for surface tuning of non-noble metal oxides. Hence, LaCo<sub>0.8</sub>Ni<sub>0.2</sub>O<sub>3</sub>/CeO<sub>2</sub> catalysts were prepared by a hydrothermal/wet impregnation method and further modified with acids. Three types of acids, phosphoric acid, glacial acetic acid, and tartaric acid, were selected for comparative evaluation. Characterization results indicated that tartaric acid etching improved the specific surface area of the LaCo<sub>0.8</sub>Ni<sub>0.2</sub>O<sub>3</sub>/CeO<sub>2</sub> catalyst, and promoted uniform distribution of active sites. Simultaneously, more surface oxygen vacancies were generated. The abundant oxygen vacancies provided adequate adsorption sites for gaseous oxygen, increasing the amount of adsorbed oxygen species and enhancing the mobility of reactive oxygen species. Furthermore, tartaric acid etching strengthened the interaction between LaCo<sub>0.8</sub>Ni<sub>0.2</sub>O<sub>3</sub> and CeO<sub>2</sub>, facilitating electron transfer between Co<sup>3+</sup>/Co<sup>2+</sup> and Ce<sup>3+</sup>/Ce<sup>4+</sup>. Activity and cycling tests demonstrated that tartaric acid-etched LaCo<sub>0.8</sub>Ni<sub>0.2</sub>O<sub>3</sub>/CeO<sub>2</sub> exhibited superior catalytic activity and stability for toluene oxidation compared with phosphoric acid-treated, acetic acid-treated, and unmodified LaCo<sub>0.8</sub>Ni<sub>0.2</sub>O<sub>3</sub>/CeO<sub>2</sub> samples. This strategy of engineering oxygen vacancy to enhance the catalytic performance of non-noble metal oxides provides a theoretical basis for developing highly active catalysts for VOC oxidation.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132064"},"PeriodicalIF":4.7,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-13DOI: 10.1016/j.matchemphys.2026.132055
Zhongmei Yang , Sen Liu , Qiuyang Zhang , Jie Chen , Changjiang Pan , Yanchun Wei
Efficient photocatalytic hydrogen peroxide (H2O2) generation is vital for sustainable solar-to-chemical energy conversion. In this study, we report a novel Z-scheme photocatalytic system composed of two narrow-bandgap semiconductors (WO3 and g-C3N4) and a wide-bandgap semiconductor (MnTiO3). This ternary heterojunction achieves a remarkable H2O2 production rate of 2263.8 μmol g−1 h−1 under simulated sunlight—nearly three times higher than that of the individual components. The system adopts a Z-scheme band alignment, where WO3 and g-C3N4 serve as efficient light harvesters, while MnTiO3 acts as a wide-bandgap recombination center, promoting charge separation and preserving strong redox potentials. Optical and electrochemical analyses reveal enhanced light absorption, suppressed carrier recombination, and accelerated interfacial charge transfer. MnTiO3 bridges the band structures of WO3 and g-C3N4, facilitating directional charge migration and selective two-electron oxygen reduction. This unconventional “narrow–wide–narrow” band configuration demonstrates the effectiveness of band and interface engineering in designing stable, noble-metal-free photocatalysts for green chemical synthesis.
{"title":"Boosting carrier transport via band-gap engineering in g-C3N4/MnTiO3/WO3 trinary nanocomposites for photocatalytic H2O2 production","authors":"Zhongmei Yang , Sen Liu , Qiuyang Zhang , Jie Chen , Changjiang Pan , Yanchun Wei","doi":"10.1016/j.matchemphys.2026.132055","DOIUrl":"10.1016/j.matchemphys.2026.132055","url":null,"abstract":"<div><div>Efficient photocatalytic hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) generation is vital for sustainable solar-to-chemical energy conversion. In this study, we report a novel Z-scheme photocatalytic system composed of two narrow-bandgap semiconductors (WO<sub>3</sub> and g-C<sub>3</sub>N<sub>4</sub>) and a wide-bandgap semiconductor (MnTiO<sub>3</sub>). This ternary heterojunction achieves a remarkable H<sub>2</sub>O<sub>2</sub> production rate of 2263.8 μmol g<sup>−1</sup> h<sup>−1</sup> under simulated sunlight—nearly three times higher than that of the individual components. The system adopts a Z-scheme band alignment, where WO<sub>3</sub> and g-C<sub>3</sub>N<sub>4</sub> serve as efficient light harvesters, while MnTiO<sub>3</sub> acts as a wide-bandgap recombination center, promoting charge separation and preserving strong redox potentials. Optical and electrochemical analyses reveal enhanced light absorption, suppressed carrier recombination, and accelerated interfacial charge transfer. MnTiO<sub>3</sub> bridges the band structures of WO<sub>3</sub> and g-C<sub>3</sub>N<sub>4</sub>, facilitating directional charge migration and selective two-electron oxygen reduction. This unconventional “narrow–wide–narrow” band configuration demonstrates the effectiveness of band and interface engineering in designing stable, noble-metal-free photocatalysts for green chemical synthesis.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132055"},"PeriodicalIF":4.7,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-12DOI: 10.1016/j.matchemphys.2026.132061
Cong Li , Zhuo Zhang , Yanqin Li , Yanjie Ren , Kuanfang He , Hui Xiao
Porous Ni–Al alloys are promising anode candidates for molten carbonate fuel cells (MCFCs) due to their high specific surface area and the self-healing Al2O3 oxide film. However, conventional fabrication techniques face intrinsic limitations in tailoring complex pore architectures and controlling porosity. In the present work, porous Ni–10Al alloys samples were fabricated using selective laser melting. The effects of energy density on microstructure, high-temperature oxidation kinetics, and electrochemical corrosion behavior were systematically investigated. Results show that the alloy fabricated at 145.5 J/mm3 exhibited the best microstructure with the fewest cracks and pores. Oxidation at 650 °C formed a dense, continuous NiO/Al2O3 bilayer oxide film, yielding the lowest oxidation rate (parabolic rate constant Kp = 3.89 × 10−11 g2 cm−4 s−1). The inner Al2O3 layer effectively suppressed ion diffusion, significantly enhancing oxidation resistance. In electrochemical corrosion tests (3.5 wt% NaCl solution), the 145.5J/mm3 sample exhibited superior corrosion resistance, characterized by high passive film resistance (1.983 × 105 Ω cm2) and low corrosion current density (6.176 × 10−7 A cm2), effectively resisting chloride ion (Cl⁻) attack. This work elucidates the critical role of energy density in governing oxide film stability by regulating intrinsic defects, providing a theoretical framework for designing high-performance MCFC anodes via additive manufacturing.
{"title":"High-temperature oxidation and electrochemical corrosion behavior of selective laser melted porous Ni–Al alloy","authors":"Cong Li , Zhuo Zhang , Yanqin Li , Yanjie Ren , Kuanfang He , Hui Xiao","doi":"10.1016/j.matchemphys.2026.132061","DOIUrl":"10.1016/j.matchemphys.2026.132061","url":null,"abstract":"<div><div>Porous Ni–Al alloys are promising anode candidates for molten carbonate fuel cells (MCFCs) due to their high specific surface area and the self-healing Al<sub>2</sub>O<sub>3</sub> oxide film. However, conventional fabrication techniques face intrinsic limitations in tailoring complex pore architectures and controlling porosity. In the present work, porous Ni–10Al alloys samples were fabricated using selective laser melting. The effects of energy density on microstructure, high-temperature oxidation kinetics, and electrochemical corrosion behavior were systematically investigated. Results show that the alloy fabricated at 145.5 J/mm<sup>3</sup> exhibited the best microstructure with the fewest cracks and pores. Oxidation at 650 °C formed a dense, continuous NiO/Al<sub>2</sub>O<sub>3</sub> bilayer oxide film, yielding the lowest oxidation rate (parabolic rate constant Kp = 3.89 × 10<sup>−11</sup> g<sup>2</sup> cm<sup>−4</sup> s<sup>−1</sup>). The inner Al<sub>2</sub>O<sub>3</sub> layer effectively suppressed ion diffusion, significantly enhancing oxidation resistance. In electrochemical corrosion tests (3.5 wt% NaCl solution), the 145.5J/mm<sup>3</sup> sample exhibited superior corrosion resistance, characterized by high passive film resistance (1.983 × 10<sup>5</sup> Ω cm<sup>2</sup>) and low corrosion current density (6.176 × 10<sup>−7</sup> A cm<sup>2</sup>), effectively resisting chloride ion (Cl⁻) attack. This work elucidates the critical role of energy density in governing oxide film stability by regulating intrinsic defects, providing a theoretical framework for designing high-performance MCFC anodes via additive manufacturing.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132061"},"PeriodicalIF":4.7,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this work, BN microparticles (BNMPs) were subjected to high-energy ball milling to obtain defective BN nanoparticles (BNNPs) as carriers of catalytically active bimetallic FePt nanoparticles (FePtNPs). The catalytic properties were studied in CO2 hydrogenation reaction. The CO2 conversion is 33 % (FePt/BNNPs) and 27 % (FePt/BNMPs). Furthermore, the FePt/BNNPs sample exhibits high catalytic stability and high CO selectivity over 50 h of testing, with a conversion of over 21 %. The conversion of the FePt/BNMPs material increases from 13.5 % to 18 %, and the selectivity shifts toward more valuable hydrocarbons during the 50 h stability testing. During the catalytic process, FePtNPs undergo chemical ordering. This process is facilitated by activated hydrogen diffusing through FePtNPs to the h-BN substrate, where it is easily adsorbed. The large contact area between FePtNPs and BNNPs intensifies this process. Using DFT studies, it was shown that the termination of the chemically ordered as well as disordered FePt slab by Fe atoms leads to an increase in the adsorption energy of atomic hydrogen and stronger binding to the CO molecule, which explains the higher yield of hydrocarbon products with increasing contact time of the CO molecule with the catalyst surface.
{"title":"CO2 hydrogenation over bimetallic FePt nanoparticles supported by defective h-BN","authors":"Anton Konopatsky , Denis Leybo , Anastasia Ryzhova , Tatyana Teplyakova , Danil Baryliuk , Ekaterina Chikanova , Ekaterina Sukhanova , Viktor Baidyshev , Zakhar Popov , Dmitry Shtansky","doi":"10.1016/j.matchemphys.2026.132058","DOIUrl":"10.1016/j.matchemphys.2026.132058","url":null,"abstract":"<div><div>In this work, BN microparticles (BNMPs) were subjected to high-energy ball milling to obtain defective BN nanoparticles (BNNPs) as carriers of catalytically active bimetallic FePt nanoparticles (FePtNPs). The catalytic properties were studied in CO<sub>2</sub> hydrogenation reaction. The CO<sub>2</sub> conversion is 33 % (FePt/BNNPs) and 27 % (FePt/BNMPs). Furthermore, the FePt/BNNPs sample exhibits high catalytic stability and high CO selectivity over 50 h of testing, with a conversion of over 21 %. The conversion of the FePt/BNMPs material increases from 13.5 % to 18 %, and the selectivity shifts toward more valuable hydrocarbons during the 50 h stability testing. During the catalytic process, FePtNPs undergo chemical ordering. This process is facilitated by activated hydrogen diffusing through FePtNPs to the h-BN substrate, where it is easily adsorbed. The large contact area between FePtNPs and BNNPs intensifies this process. Using DFT studies, it was shown that the termination of the chemically ordered as well as disordered FePt slab by Fe atoms leads to an increase in the adsorption energy of atomic hydrogen and stronger binding to the CO molecule, which explains the higher yield of hydrocarbon products with increasing contact time of the CO molecule with the catalyst surface.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132058"},"PeriodicalIF":4.7,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-12DOI: 10.1016/j.matchemphys.2026.132056
GuoFa Shen , YuTao Liu , Tinghong Gao
Accurate and efficient prediction of elastic constants is crucial for advancing materials design. Although density functional theory (DFT) provides high precision, its computational expense limits practical applications, motivating the development of data-driven alternatives. This study employs machine learning (ML) to predict the elastic constants (C11, C12, C44) of cubic metals and alloys. A curated dataset of 1681 samples, spanning unary to septenary alloy and comprising 35 elements, was compiled from 79 peer-reviewed studies and the Materials Project database. Through feature importance analysis based on tree-based ML algorithms, 17 key physical features were identified from an initial set of 145 features. Among ten evaluated ML models (including XGBoost, LightGBM, Random Forest, AdaBoost, and Decision Trees), XGBoost demonstrated superior performance after hyperparameter optimization via 10-fold cross-validation, achieving a training R2 of 0.99 and a validation R2 of 0.87 for aggregate elastic constants, with individual validation R2 values of 0.90 (C11), 0.86 (C12), and 0.86 (C44). Notably, the model trained on the 17 optimized physical features outperformed one relying solely on 36-dimensional elemental composition features (validation R2 = 0.84 vs. 0.87 for aggregate elastic constants). SHAP (Shapley additive explanations) analysis elucidated the contributions of elemental compositions and physical features to elastic constant predictions. The model's generalizability was further validated predicting elastic constants for 1660 cubic crystal systems incorporating 48 additional elements(validation R2 = 0.73), confirming that the 17 selected features inherently encode fundamental physical determinants of elastic constants. This work establishes a robust interpretable ML framework for high-throughput elastic constant prediction, offering both theoretical insights and data-driven guidance for accelerated material design.
{"title":"Accelerated prediction of elastic constants in cubic crystals via interpretable machine learning: From metallic alloys to broader material systems","authors":"GuoFa Shen , YuTao Liu , Tinghong Gao","doi":"10.1016/j.matchemphys.2026.132056","DOIUrl":"10.1016/j.matchemphys.2026.132056","url":null,"abstract":"<div><div>Accurate and efficient prediction of elastic constants is crucial for advancing materials design. Although density functional theory (DFT) provides high precision, its computational expense limits practical applications, motivating the development of data-driven alternatives. This study employs machine learning (ML) to predict the elastic constants (<em>C</em><sub>11</sub>, <em>C</em><sub>12</sub>, <em>C</em><sub>44</sub>) of cubic metals and alloys. A curated dataset of 1681 samples, spanning unary to septenary alloy and comprising 35 elements, was compiled from 79 peer-reviewed studies and the Materials Project database. Through feature importance analysis based on tree-based ML algorithms, 17 key physical features were identified from an initial set of 145 features. Among ten evaluated ML models (including XGBoost, LightGBM, Random Forest, AdaBoost, and Decision Trees), XGBoost demonstrated superior performance after hyperparameter optimization via 10-fold cross-validation, achieving a training R<sup>2</sup> of 0.99 and a validation R<sup>2</sup> of 0.87 for aggregate elastic constants, with individual validation R<sup>2</sup> values of 0.90 (C<sub>11</sub>), 0.86 (C<sub>12</sub>), and 0.86 (C<sub>44</sub>). Notably, the model trained on the 17 optimized physical features outperformed one relying solely on 36-dimensional elemental composition features (validation R<sup>2</sup> = 0.84 vs. 0.87 for aggregate elastic constants). SHAP (Shapley additive explanations) analysis elucidated the contributions of elemental compositions and physical features to elastic constant predictions. The model's generalizability was further validated predicting elastic constants for 1660 cubic crystal systems incorporating 48 additional elements(validation R<sup>2</sup> = 0.73), confirming that the 17 selected features inherently encode fundamental physical determinants of elastic constants. This work establishes a robust interpretable ML framework for high-throughput elastic constant prediction, offering both theoretical insights and data-driven guidance for accelerated material design.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132056"},"PeriodicalIF":4.7,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-12DOI: 10.1016/j.matchemphys.2026.132060
M. Basit Shakir , G. Murtaza , Muhammad Younas , Hummaira Khan , ChuBin Wan , Mohd Taukeer Khan , Awatif Alshamari , Zahra Bayhan , Urwa Tul Aysha
In the present study, K2XBiBr6 (X = Na, Ag, and Cu) are synthesized by the antisolvent recrystallization technique. The potential of studied compounds K2XBiBr6 (X = Na, Ag, and Cu) as viable substitutes for lead-based perovskites, in light of the environmental issues related to lead toxicity, along with material instability. X-ray diffraction (XRD) confirmed the synthesis and high structural stability of the materials, and this finding is further proved by the calculated Goldschmidt tolerance factors. The scanning electron microscopy (SEM) surface morphology showed multi-directional crystals and clear grains with clear boundaries with average grain sizes of 0.30 μm, 0.35 μm, and 0.25 μm of K2NaBiBr6, K2AgBiBr6 and K2CuBiBr6 respectively. Energy-dispersive X-ray spectroscopy (EDX) confirmed the elemental composition of K, X (Na/Ag/Cu), Bi, and Br, while FTIR analysis identified characteristic vibrational bands in the 450-4000 cm−1 range. The materials have good optical absorption throughout the visible and UV–visible ranges, indicating the appropriateness of the materials in light-harvesting applications. In general, the present work will contribute to the understanding of environmentally friendly double perovskites as potential applications of photoelectrochemical and solar-energy-conversion technologies.
{"title":"Experimental investigation of structure, morphology, and optical properties of lead-free halide double perovskites K2XBiBr6 (X=Na, Ag, and Cu) for photovoltaic applications","authors":"M. Basit Shakir , G. Murtaza , Muhammad Younas , Hummaira Khan , ChuBin Wan , Mohd Taukeer Khan , Awatif Alshamari , Zahra Bayhan , Urwa Tul Aysha","doi":"10.1016/j.matchemphys.2026.132060","DOIUrl":"10.1016/j.matchemphys.2026.132060","url":null,"abstract":"<div><div>In the present study, K<sub>2</sub>XBiBr<sub>6</sub> (X = Na, Ag, and Cu) are synthesized by the antisolvent recrystallization technique. The potential of studied compounds K<sub>2</sub>XBiBr<sub>6</sub> (X = Na, Ag, and Cu) as viable substitutes for lead-based perovskites, in light of the environmental issues related to lead toxicity, along with material instability. X-ray diffraction (XRD) confirmed the synthesis and high structural stability of the materials, and this finding is further proved by the calculated Goldschmidt tolerance factors. The scanning electron microscopy (SEM) surface morphology showed multi-directional crystals and clear grains with clear boundaries with average grain sizes of 0.30 μm, 0.35 μm, and 0.25 μm of K<sub>2</sub>NaBiBr<sub>6</sub>, K<sub>2</sub>AgBiBr<sub>6</sub> and K<sub>2</sub>CuBiBr<sub>6</sub> respectively. Energy-dispersive X-ray spectroscopy (EDX) confirmed the elemental composition of K, X (Na/Ag/Cu), Bi, and Br, while FTIR analysis identified characteristic vibrational bands in the 450-4000 cm<sup>−1</sup> range. The materials have good optical absorption throughout the visible and UV–visible ranges, indicating the appropriateness of the materials in light-harvesting applications. In general, the present work will contribute to the understanding of environmentally friendly double perovskites as potential applications of photoelectrochemical and solar-energy-conversion technologies.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132060"},"PeriodicalIF":4.7,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146023699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-12DOI: 10.1016/j.matchemphys.2026.132059
M.R. Basaadat, M. Arabieh
The study of vacancy clusters (VCs) of different sizes is critical for understanding the properties of silicon carbide (SiC) polytypes. This research specifically analyzes the structural stability and thermodynamic characteristics of vacancy clusters in two significant SiC polytypes: 3C-SiC, which has a cubic structure, and 4H-SiC, recognized for its hexagonal arrangement. The investigation covers six types of vacancy clusters, including divacancy, trivacancy, and tetravacancy (each with two distinct configurations), as well as pentavacancy (also featuring two arrangements). To assess the stability of these clusters, we calculated the vacancy cluster formation energy (VCFE) and vacancy cluster binding energy (VCBE). The results indicate that all vacancy clusters studied maintain stability at absolute zero temperature; however, an increase in temperature results in the destabilization of one particular defect configuration. To further explore the dynamics of vacancy clusters, including those with up to five vacancies, we utilized ab initio molecular dynamics (MD) simulations through the radial distribution function (RDF) and mean square displacement (MSD). While the radial distribution function (RDF) shows minimal structural change for most clusters, the pentavacancy in 3C-SiC exhibits a new peak, signaling atomic migration. This is supported by a sharp increase in the MSD. Direct atom-vacancy analysis confirms the displacement of two atoms into vacant sites, unequivocally demonstrating the structural instability of the pentavacancy cluster.
{"title":"Inquiry into the stability dynamics of vacancy aggregates in 3C-SiC and 4H-SiC polytypes through the first-principles approach","authors":"M.R. Basaadat, M. Arabieh","doi":"10.1016/j.matchemphys.2026.132059","DOIUrl":"10.1016/j.matchemphys.2026.132059","url":null,"abstract":"<div><div>The study of vacancy clusters (VCs) of different sizes is critical for understanding the properties of silicon carbide (SiC) polytypes. This research specifically analyzes the structural stability and thermodynamic characteristics of vacancy clusters in two significant SiC polytypes: 3C-SiC, which has a cubic structure, and 4H-SiC, recognized for its hexagonal arrangement. The investigation covers six types of vacancy clusters, including divacancy, trivacancy, and tetravacancy (each with two distinct configurations), as well as pentavacancy (also featuring two arrangements). To assess the stability of these clusters, we calculated the vacancy cluster formation energy (VCFE) and vacancy cluster binding energy (VCBE). The results indicate that all vacancy clusters studied maintain stability at absolute zero temperature; however, an increase in temperature results in the destabilization of one particular defect configuration. To further explore the dynamics of vacancy clusters, including those with up to five vacancies, we utilized ab initio molecular dynamics (MD) simulations through the radial distribution function (RDF) and mean square displacement (MSD). While the radial distribution function (RDF) shows minimal structural change for most clusters, the pentavacancy in 3C-SiC exhibits a new peak, signaling atomic migration. This is supported by a sharp increase in the MSD. Direct atom-vacancy analysis confirms the displacement of two atoms into vacant sites, unequivocally demonstrating the structural instability of the pentavacancy cluster.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"353 ","pages":"Article 132059"},"PeriodicalIF":4.7,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146080369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-11DOI: 10.1016/j.matchemphys.2026.132050
Zouhayra Aydi , Radhia Dhahri , Essebti Dhahri , El Kebir Hlil , E. López-Lago
Nanocrystalline La0.67Sr0.33-xCaxMn1-xNixO3 compounds (x = 0.025 (LSMN1) and x = 0.05 (LSMN2)) were synthesized via the sol–gel method to study the combined effect of Ca2+ and Ni2+co-doping on the structural, magnetic, and magnetocaloric properties of La0.67Sr0.33MnO3. Rietveld refinement confirmed a single-phase perovskite structure, with a gradual rhombohedral (Rc) → orthorhombic (Pbnm) transition and a contraction of the Mn–O–Mn bond angle (165.5° → 141.4°), indicating enhanced octahedral distortion and reduced electron bandwidth. Magnetic studies revealed a second-order ferromagnetic–paramagnetic transition near TC = 320 K (x = 0.025) and 300 K (x = 0.05), with critical exponents (β ≈ 0.5, γ ≈ 1.0, δ ≈ 3.1) close to mean-field predictions, confirming the dominance of long-range exchange interactions despite structural disorder. The magnetocaloric effect showed reversible entropy changes and high efficiency under 5 T, with −= 2.72 and 2.49Jkg−1K−1, and RCP = 376 and 303Jkg−1 for x = 0.025 and 0.05, respectively. Despite lower ΔSM than Gd, the co-doped samples exhibited 70–90% of Gd's RCP, broad ΔTFWHM (120–140K), and excellent stability. Overall, the results demonstrate that Ca–Ni co-doping in La0.67Sr0.33MnO3 effectively tailors structural distortion and exchange strength, optimizing the magnetocaloric response near room temperature. The LSMN2 composition (x = 0.05), with its Curie temperature close to 300 K, excellent reversibility, and high RCP, emerges as a promising refrigerant for environmentally friendly room-temperature magnetic refrigeration.
{"title":"Structural and magnetocaloric study of La0.67Sr0.33-xCaxMn1-xNixO3 (x = 0.025 and 0.05) perovskites for room-temperature magnetic refrigeration","authors":"Zouhayra Aydi , Radhia Dhahri , Essebti Dhahri , El Kebir Hlil , E. López-Lago","doi":"10.1016/j.matchemphys.2026.132050","DOIUrl":"10.1016/j.matchemphys.2026.132050","url":null,"abstract":"<div><div>Nanocrystalline <strong>La</strong><sub><strong>0.67</strong></sub><strong>Sr<sub>0.33</sub></strong><strong><sub>-x</sub></strong><strong>Ca<sub>x</sub>Mn<sub>1-x</sub>Ni<sub>x</sub>O<sub>3</sub></strong> compounds (<em>x</em> = 0.025 (LSMN1) and <em>x</em> = 0.05 (LSMN2)) were synthesized via the sol–gel method to study the combined effect of <strong>Ca<sup>2+</sup> and Ni<sup>2+</sup></strong> <strong>co-doping</strong> on the structural, magnetic, and magnetocaloric properties of <strong>La</strong><sub><strong>0.67</strong></sub><strong>Sr</strong><sub><strong>0.33</strong></sub><strong>MnO<sub>3</sub></strong>. <strong>Rietveld refinement</strong> confirmed a single-phase perovskite structure, with a gradual <strong>rhombohedral (R</strong> <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> <strong>c) → orthorhombic (Pbnm)</strong> transition and a contraction of the <strong>Mn–O–Mn bond angle</strong> (165.5° → 141.4°), indicating enhanced octahedral distortion and reduced electron bandwidth. <strong>Magnetic studies</strong> revealed a second-order <strong>ferromagnetic–paramagnetic transition</strong> near <strong>T<sub>C</sub> = 320 K (x = 0.025)</strong> and <strong>300 K (x = 0.05)</strong>, with critical exponents (β ≈ 0.5, γ ≈ 1.0, δ ≈ 3.1) close to mean-field predictions, confirming the dominance of long-range exchange interactions despite structural disorder. The <strong>magnetocaloric effect</strong> showed reversible entropy changes and high efficiency under 5 T, with <strong>−</strong> <span><math><mrow><msubsup><mrow><mo>Δ</mo><mi>S</mi></mrow><mi>M</mi><mi>max</mi></msubsup></mrow></math></span> <strong>= 2.72 and 2.49</strong> <strong>J</strong> <strong>kg<sup>−1</sup></strong> <strong>K<sup>−1</sup></strong>, and <strong>RCP = 376 and 303</strong> <strong>J</strong> <strong>kg<sup>−1</sup></strong> for <em>x</em> = 0.025 and 0.05, respectively. Despite lower ΔS<sub>M</sub> than Gd, the co-doped samples exhibited <strong>70</strong>–<strong>90</strong> <strong>% of Gd's RCP</strong>, broad <strong>ΔT<sub>FWHM</sub> (120</strong>–<strong>140</strong> <strong>K)</strong>, and excellent stability. Overall, the results demonstrate that <strong>Ca–Ni co-doping</strong> in <strong>La</strong><sub><strong>0.67</strong></sub><strong>Sr</strong><sub><strong>0.33</strong></sub><strong>MnO<sub>3</sub></strong> effectively tailors structural distortion and exchange strength, optimizing the <strong>magnetocaloric response near room temperature</strong>. The <strong>LSMN2 composition (x = 0.05)</strong>, with its Curie temperature close to 300 K, excellent reversibility, and high RCP, emerges as a promising <strong>refrigerant</strong> for <strong>environmentally friendly room-temperature magnetic refrigeration</strong>.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"352 ","pages":"Article 132050"},"PeriodicalIF":4.7,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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