Physica B-condensed Matter最新文献

{"title":"Effect of sintering temperature on microstructure evolution and mechanical properties of Al0.5CoCrFeNi high entropy alloy prepared by Spark Plasma Sintering","authors":"Yifan Guo,&nbsp;Haiwei Zhao,&nbsp;Jidong Zhang,&nbsp;Hui-zhong Ma,&nbsp;Lan Zhang","doi":"10.1016/j.physb.2025.417819","DOIUrl":"10.1016/j.physb.2025.417819","url":null,"abstract":"<div><div>In this study, the effect of sintering temperature on the microstructure evolution and mechanical properties of Al_0.5CoCrFeNi high-entropy alloy (HEA) was systematically investigated using Spark Plasma Sintering (SPS). By combining experimental methods and molecular dynamics simulations, the densification behavior, phase composition, grain size, dislocation density, and mechanical properties of the high entropy alloy sintered at 900 °C, 1000 °C and 1100 °C were studied. The experimental results showed that with increasing sintering temperature, the porosity decreased significantly (fully densified at 1100 °C), the content of the BCC phase decreased and the content of the FCC phase increased, while the average grain size increased markedly. The mechanical properties exhibited significant temperature dependence. The HEA exhibited optimal mechanical performance at a sintering temperature of 1000 °C, achieving a yield strength of 717 MPa and a tensile strength of 1022 MPa. The yield strength and tensile strength at 1000 °C increased by 54.5 % and 68.0 %, respectively, compared with those of the sample sintered at 900 °C. Molecular dynamics (MD) simulations revealed that increasing sintering temperature accelerates densification by enhancing atomic diffusion, which evolves from surface diffusion at lower temperatures to grain boundary diffusion and ultimately to bulk (lattice) diffusion at higher temperatures. Theoretical analysis indicates that the sintering temperature optimizes the synergy between strength and ductility of HEA by dislocation evolution, recrystallization, and phase transformation, thereby providing a theoretical foundation for the process design of Al_0.5CoCrFeNi HEA.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417819"},"PeriodicalIF":2.8,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A first principles study of the Ruddlesden-Popper layered perovskites A2MnO4 (A= Ca, Sr and Ba)","authors":"Abdul Kabir ,&nbsp;Zahid Ali ,&nbsp;Shah Rukh Khan ,&nbsp;Iftikhar Ahmad ,&nbsp;Shahid Mehmood","doi":"10.1016/j.physb.2025.417828","DOIUrl":"10.1016/j.physb.2025.417828","url":null,"abstract":"<div><div>Ruddlesden-popper layered perovskites A₂MnO₄ (A = Ca, Sr and Ba) in tetragonal phase (14/mmm) are studied through density functional theory (DFT). Structural properties as well as geometries are found consistent with the experiments. Magnetic stable phase optimizations in different antiferromagnetic (AFM) phases reveal that all these perovskites are G-type AFM. Electronic properties are investigated in G-type AFM phase; which shows that all these layered perovskites are semiconductors. A decrease in the bandgap (2.2 → 1.6 → 1.50 eV) is observed as going from Ca₂MnO₄ →Sr₂MnO₄ →Ba₂MnO₄. This decrease is arises due to the increase of the size of A cation. The optical properties show that all these perovskites are optically active in the infrared region, and could be used for optoelectronic devices. The elastic characteristics show that all these perovskites are mechanically stable, ductile and anisotropic in nature. The solar cell efficiency of these perovskites is simulated with WS₂ as ETL, MoO₃ as HTL and A₂MnO₄ are taken as absorber layers. The optimized FTO/WS₂/A₂MnO₄/MoO₃/Cu device expressed good solar cell performance with J_sc of 37.43, 38.40 and 40.77 mA/cm², V_oc of 10.641, 0.637 and 0.6152 V, value of FF is 65.90, 64.27 and 63.23 % and PCE is 16.01, 15.83 and 15.10 % respectively.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417828"},"PeriodicalIF":2.8,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT investigation of electronic, magnetic, and optical properties of 2D MFeCl6 (M= Zr, Hf) single-layer","authors":"Nguyen Thi Han","doi":"10.1016/j.physb.2025.417832","DOIUrl":"10.1016/j.physb.2025.417832","url":null,"abstract":"<div><div>The 2D MFeCl₆ (M = Zr, Hf) single layer has attracted much interest due to its featured properties, which have been studied using density functional theory (DFT). Calculations employing different DFT approaches, including DFT, DFT + SOC, DFT + U, and HSE, consistently showed that these compounds are indirect band gap semiconductors. A ferromagnetic (FM) characteristic was observed, exhibiting a range of total magnetic moments from 3.8 μB to 7.6 μB, largely originating from the Fe-3d orbitals. On the other hand, optical characteristics are studied by achieving the dielectric functions, energy loss functions, reflectance spectrum, and absorption coefficients. Furthermore, a correlation between electronic and optical properties is established through orbital hybridization in the Zr-Cl, Hf-Cl, and Fe-Cl bonds. Consequently, the outstanding properties of these materials suggest strong potential applications in electronic, optoelectronic, and spintronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417832"},"PeriodicalIF":2.8,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118939","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phase stability and mechanical properties of Ni3(Al1-xVx) ternary alloys: First principles study","authors":"Peng Guangwei,&nbsp;Zhan Ting,&nbsp;Wei Xiang,&nbsp;Xia Jingyao","doi":"10.1016/j.physb.2025.417829","DOIUrl":"10.1016/j.physb.2025.417829","url":null,"abstract":"<div><div>This study investigates Ni₃(Al_1-<em>x</em>V_<em>x</em>) (0 ≤ <em>x</em> ≤ 1)alloys with L1₂ and D0₂₂ via first-principles calculations. Results show Al/V atoms undergo amplitude modulation decomposition in Ni₃(Al,V), minimizing lattice distortion and enabling phase transitions. For 0 ≤ <em>x</em> ≤ 0.625, L1₂ exhibits lower formation and mixing enthalpies than D0₂₂, with the lowest mixing enthalpy (0.58 kJ/mol) at <em>x</em> = 0.5, confirming superior thermal stability. L1₂'s Fermi level displays a pseudo-bandgap with minimal density of states (DOS) at <em>x</em> = 0.5, while its high-frequency phonon DOS distribution enhances stability. Mechanically, L1₂-Ni₃(Al_0.5V_0.5) achieves optimal hardness (12.32 GPa) and fracture toughness (21.96 MPa m^1/2), outperforming other compositions. These findings consistent with experimental mechanical properties and phase diagrams in literatures, revealing atomic/electronic mechanisms behind stability and performance.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417829"},"PeriodicalIF":2.8,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning prediction of bandgap and formation energy in two-dimensional metal oxides","authors":"Wen Yao ,&nbsp;Wanli Jia ,&nbsp;Ruofan Shen ,&nbsp;Jiayao Wang ,&nbsp;Lin Zhang ,&nbsp;Xinmei Wang","doi":"10.1016/j.physb.2025.417821","DOIUrl":"10.1016/j.physb.2025.417821","url":null,"abstract":"<div><div>Two-dimensional (2D) transition metal oxides (TMOs) including perovskite oxides with tunable band gaps offer promising opportunities in optoelectronics, energy storage, catalysis, and sensing applications. In this work, we propose a machine learning (ML)-based framework for the accurate prediction and analysis of the band gap and formation energy of 2D TMOs. A comprehensive feature engineering strategy was employed to construct 120 physical descriptors, followed by feature selection using Pearson correlation coefficients and feature importance rankings. We evaluated seven machine learning algorithms across six prediction tasks encompassing various material types, scales, and target properties. Among them, eXtreme Gradient Boosting (XGBoost) and Gradient Boosting Decision Tree (GBDT)—implemented via Gradient Boosting Classifier for classification tasks and Gradient Boosting Regressor for regression tasks—consistently exhibited superior performance. In the classification of electronic band types, XGBoost achieved an accuracy of 95.4 %, while the Gradient Boosting Classifier reached 92.3 %. For the regression prediction of band gaps and formation energies, both XGBoost and Gradient Boosting Regressor attained coefficients of determination (R²) close to 0.90. Furthermore, SHapley Additive exPlanations (SHAP) analysis provided interpretability by identifying dominant features influencing each property. The bandgap was primarily governed by the average number of d-orbital valence electrons, the proportion of s-orbital valence electrons, oxygen content (variable only in 2D oxides), and average atomic mass. In contrast, formation energy exhibited strong correlations with the electronegativity range, oxygen content in 2D oxides, and average d-orbital valence electron count. This study offers a robust and interpretable predictive approach for accelerating the screening and rational design of 2D TMOs, potentially reducing computational costs in high-throughput materials discovery workflows.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417821"},"PeriodicalIF":2.8,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Time resolved core level spectroscopy reveals light-induced structural changes in GdTe3","authors":"Martina Dell’Angela ,&nbsp;Roberto Costantini ,&nbsp;Alberto Morgante ,&nbsp;Anisha Singh ,&nbsp;Ian R. Fisher ,&nbsp;Giancarlo Panaccione ,&nbsp;Federico Cilento","doi":"10.1016/j.physb.2025.417762","DOIUrl":"10.1016/j.physb.2025.417762","url":null,"abstract":"<div><div>Complex materials frequently exhibit broken symmetry phases, driven by a delicate balance of electronic, lattice, spin and orbital anisotropies. In this context, new phases of matter may emerge when this equilibrium is disturbed by photoexcitation. Here we investigate the response to ultrafast optical excitation of the GdTe₃ charge density wave (CDW) compound, by time-resolved X-ray photoemission spectroscopy (TR-XPS). By measuring the energy separation between two atomic species of Te 4d core levels, we identify a sharp discontinuity occurring precisely at the CDW transition temperature, confirming the sensitivity of this technique to the onset of the CDW order. Optical excitation with a novel Echelon-based pulse-replication scheme reveals the formation of a third low-valence tellurium specie, absent under equilibrium conditions, indicative of a light-induced structural rearrangement. The study provides new information on the rich dynamics in GdTe₃ and opens new avenues for research in this field by using TR-XPS at synchrotron sources.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417762"},"PeriodicalIF":2.8,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring oxygen dissociation on hexagonal boron nitride: Insight from high-temperature molecular dynamics simulation","authors":"Sara Fazeli ,&nbsp;Pascal Brault ,&nbsp;Marjorie Cavarroc-Weimer ,&nbsp;Edern Menou ,&nbsp;Thomas Perez ,&nbsp;Nicolas Froloff","doi":"10.1016/j.physb.2025.417808","DOIUrl":"10.1016/j.physb.2025.417808","url":null,"abstract":"<div><div>Hexagonal boron nitride (h-BN), known for its exceptional thermal and chemical stability, is widely used in high-temperature applications and as an encapsulation layer for other two-dimensional materials. This study examines the dissociation mechanisms of O₂ molecules on the h-BN surface, focusing on activation energies and minimum energy pathways at different adsorption sites using climbing-image nudged elastic band (CI-NEB) calculations. The results reveal several dissociation pathways with significant variations in activation barriers depending on site and configuration, including one low-barrier route favorable for surface reactions. Reactive molecular dynamics (RMD) simulations with the ReaxFF force field are employed to investigate oxidation behavior in multilayer h-BN at 900 K, 1200 K, and 1500 K. At 900 K, O₂ adsorbs without penetrating beneath the surface, while higher temperatures enhance dissociation and promote deeper oxygen incorporation. Charge analysis at elevated temperatures shows stronger chemisorption and electron transfer, forming a more uniform, chemically bonded oxygen layer.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417808"},"PeriodicalIF":2.8,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, characterization, swelling studies and applications of poly (acrylic acid-co-acrylamide) in adsorption: Experimental, COMSOL and Hartree-Fock studies","authors":"Farhad Ali ,&nbsp;Akbar Hussain ,&nbsp;Asadullah Dawood ,&nbsp;Muhammad Asim ,&nbsp;Muath Suliman ,&nbsp;Muhammad Ajmal ,&nbsp;Muhammad Asad Khan","doi":"10.1016/j.physb.2025.417815","DOIUrl":"10.1016/j.physb.2025.417815","url":null,"abstract":"<div><div>Paraquat is a widely used herbicide that poses significant environmental and health risks due to its persistence in water. In this study, a bulk hydrogel composed of acrylic acid and acrylamide was synthesized via free radical polymerization to remove paraquat from aqueous solutions. The hydrogel exhibited a swelling ratio of 494.08 % over 3060 min and achieved an 83.17 % water content within 2430 min. One of the main challenges was maintaining the mechanical stability of the hydrogel at high swelling ratios, which was addressed by optimizing the monomer ratio and crosslinking density. Another challenge involved accurately modeling the molecular-level adsorption behavior of paraquat due to its complex electrostatic interactions. Its structural and chemical properties were characterized using ultraviolet–visible spectroscopy, Fourier-transform infrared spectroscopy, and scanning electron microscopy. Adsorption experiments demonstrated that the hydrogel effectively removed 93 % of paraquat within 60 min, achieving a maximum adsorption capacity of 111.69 mg per gram after 150 min. The adsorption data fit well with the Freundlich isotherm model, suggesting multilayer adsorption on a heterogeneous surface, while kinetic analysis indicated pseudo-second-order behavior. To complement the experimental findings, computational modeling using Hartree-Fock methods and Multiphysics simulations provided insight into the molecular interactions, swelling behavior, and diffusion mechanisms. The combined approach demonstrates the hydrogel's potential as an efficient and scalable material for paraquat removal in water treatment applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417815"},"PeriodicalIF":2.8,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Direct vapor transport growth of antimony trisulfide crystals for photodetector and photocatalytic applications","authors":"D.D. Kokni ,&nbsp;C.K. Tandel ,&nbsp;Yash N. Doshi ,&nbsp;P.B. Patel ,&nbsp;H.N. Desai ,&nbsp;J.M. Dhimmar ,&nbsp;B.P. Modi","doi":"10.1016/j.physb.2025.417809","DOIUrl":"10.1016/j.physb.2025.417809","url":null,"abstract":"<div><div>The direct vapor transport (DVT) method synthesizes Antimony Trisulfide (Sb₂S₃), a material with remarkable structural, optical, and electrical properties. This work thoroughly analyzes the structural and functional characteristics of the Sb₂S₃ crystals. Scanning electron microscopy and energy-dispersive X-ray spectroscopy confirm a defect-free surface, absence of grain boundary irregularities, and uniform composition with high phase purity. Structural stability and phase purity are verified through X-ray diffraction and Raman spectroscopy, confirming its orthorhombic crystal structure and the presence of Sb–S bond vibrations. The optical direct bandgap of Sb₂S₃ measures 1.75 eV. Electrical measurements confirm the semiconducting behavior with efficient charge transport and the activation energy of 0.94 eV. Thermogravimetric analysis provides detailed insights into its thermal stability by examining its weight loss behavior under controlled heating conditions. The study successfully determined the photodetector's performance parameters of the Sb₂S₃ crystal and the Sb₂S₃/(Sn_0.05Sb_0.15)₂(Te_0.02Se_0.18)₃ heterojunction.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417809"},"PeriodicalIF":2.8,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Single-ion anisotropy-induced negative magnetization and thermodynamic properties in three-sublattice system","authors":"Hatice Erkartal,&nbsp;Gülistan Mert","doi":"10.1016/j.physb.2025.417820","DOIUrl":"10.1016/j.physb.2025.417820","url":null,"abstract":"<div><div>We consider a mixed-spin Ising model with three-sublattices consisting of Ni (spin-1), Mn (spin-5/2) and Cr (spin-3/2) atoms. The effect of single-ion anisotropy on magnetic properties, particularly the emergence of negative magnetization, as well as thermodynamic properties such as internal energy, entropy, free energy and heat capacity have been studied theoretically under the mean field approximation. The system is modeled as two interpenetrated face centered cubic structures to simulate the geometry of the PBA-like Ni^IIMn^II[Cr^III(CN)₆].nH₂O structure exhibiting negative magnetization behavior and having the compensation point. One of them alternately contains Ni and Mn atoms, forming sublattices A and B respectively, while the other structure contains entirely Cr atoms and forms sublattice C. The results show that the single-ion anisotropy has significant effects on the critical temperature, compensation point and the appearance of negative magnetization. Moreover, under an external magnetic field, the system exhibits discontinuities in the magnetization curves, which are characteristic of the first-order phase transitions. These transitions also emerge in the thermodynamic quantities at the corresponding temperatures.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"717 ","pages":"Article 417820"},"PeriodicalIF":2.8,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145109787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}