Physica B-condensed Matter最新文献_第8页

Ab-initio study on Half-Heusler semiconductor PtTiSn compound: Pressure effects

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-27 DOI: 10.1016/j.physb.2025.417180

Yasemin O. Ciftci, Irem A. Gemici

{"title":"Ab-initio study on Half-Heusler semiconductor PtTiSn compound: Pressure effects","authors":"Yasemin O. Ciftci, Irem A. Gemici","doi":"10.1016/j.physb.2025.417180","DOIUrl":"10.1016/j.physb.2025.417180","url":null,"abstract":"<div><div>A detailed examination of the PtTiSn semiconductor Half-Heusler compound has been conducted, adopting theoretical calculations within the cubic MgAgAs-type structure. The investigation primarily focuses on elucidating the impact of pressure on various properties, including structural, mechanical, electronic, vibration, optic, and thermodynamic properties. Critical parameters such as lattice constant, volume, bulk modulus, and formation energy were rigorously analyzed at zero pressure, with comparisons between theoretical predictions and experimental data. Mechanical stability assessments indicate a ductile nature of the compound under pressure, while detailed elastic property analyses encompass Young's modulus, linear compressibility, shear modulus, and Poisson's ratio across three dimensions (3D). Electronically, the compound exhibits semiconductor behavior with an indirect bandgap. Moreover, calculations of positive phonon vibration frequencies affirm the dynamic stability of the compound within the cubic MgAgAs phase. Optical quantities covering dielectric function, refractive index, reflectivity, absorption coefficient, and loss function are provided across the infrared, visible, and ultraviolet regions. Finally, thermodynamic properties of pressure and temperature have been studied, offering insights into the compound's behavior under varying environmental conditions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417180"},"PeriodicalIF":2.8,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739818","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}

引用次数: 0

First-principles investigation of interstitial solute effects on stacking fault energies in Nickel

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-27 DOI: 10.1016/j.physb.2025.417160

Shuang He , Hao Han , Xu Chen , Ye Liu , Yuan Li , Oleg I. Gorbatov , Ping Peng

{"title":"First-principles investigation of interstitial solute effects on stacking fault energies in Nickel","authors":"Shuang He , Hao Han , Xu Chen , Ye Liu , Yuan Li , Oleg I. Gorbatov , Ping Peng","doi":"10.1016/j.physb.2025.417160","DOIUrl":"10.1016/j.physb.2025.417160","url":null,"abstract":"<div><div>Interstitial elements play a complex role on shear deformation in Ni, however, current experimental techniques face limitations in observing interstitial elements distribution and their interaction with the micro-structures in Ni. In this work, first-principles calculations have been used to investigate solubility behaviors of interstitial solutes (H, B, C, N, and O) in bulk Ni with the variables of component and strain. Moreover, the solute segregation behaviors at the stacking faults and their effects on stacking fault energies have been evaluated with a focus on the H-induced localized plasticity phenomenon, while H-X solute pair competitions in Ni has also been discussed in detail. Finally, the variations of shear moduli and stacking fault energies of Ni with the presence of interstitial solutes have been evaluated and their correlation has been proposed. The results revealed a strong effect of volumetric strain on interstitial solute segregation in Ni, while stacking faults acted as potential traps for interstitial solutes. The H-induced localized plasticity has also been proved in terms of stacking fault energy. Our findings aim to contribute to the development of strategies to strengthen Ni alloys that are utilized in the complex chemical environment, thereby mitigating shear failure and enhancing the critical shear stress of Ni alloys.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417160"},"PeriodicalIF":2.8,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747840","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}

引用次数: 0

The adsorption and sensor properties of NH3 and H2S on the C3N3 sheet by DFT and NCI analysis

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-26 DOI: 10.1016/j.physb.2025.417175

Maher Ali Rusho , Muna Mohammed Yaseen , Anjan Kumar , Prakash Kanjariya , Junainah Abd Hamid , Deepak Nathiya , Parjinder Kaur , Hamad M. Alkahtani

{"title":"The adsorption and sensor properties of NH3 and H2S on the C3N3 sheet by DFT and NCI analysis","authors":"Maher Ali Rusho , Muna Mohammed Yaseen , Anjan Kumar , Prakash Kanjariya , Junainah Abd Hamid , Deepak Nathiya , Parjinder Kaur , Hamad M. Alkahtani","doi":"10.1016/j.physb.2025.417175","DOIUrl":"10.1016/j.physb.2025.417175","url":null,"abstract":"<div><div>The surge in the development of sensors that can precisely and selectively detect dangerous compounds, especially cyanides and fluorides, is growing steadily. In present study, sensing capability of a carbon nitride (C<sub>3</sub>N<sub>3</sub>) sheet was examined for accurately detecting NH<sub>3</sub> and H<sub>2</sub>S applying a density functional theory (DFT) technique. Analysis of interaction energy indicates that H<sub>2</sub>S forms a strong bond with the C<sub>3</sub>N<sub>3</sub> sheet, likely due to chemical bonding. On the other hand, NH<sub>3</sub> is adsorbed onto surface through poor van der Waals (vdW) forces. To fully comprehend bonding interactions of NH<sub>3</sub> and H<sub>2</sub>S with the C<sub>3</sub>N<sub>3</sub> layer, non-covalent interaction (NCI), natural bond orbital charge transfer (Q<sub>NBO</sub>), and frontier molecular orbitals (FMO) have been employed. The ΔE<sub>ints</sub> for the NH<sub>3</sub>@C<sub>3</sub>N<sub>3</sub> and H<sub>2</sub>S@C<sub>3</sub>N<sub>3</sub> complexes were determined to be −44.16 and −58.19 kJ mol<sup>−1</sup>, respectively. The NH<sub>3</sub> and H<sub>2</sub>S analytes, when interacting with the C<sub>3</sub>N<sub>3</sub> sheet, show notable differences in their band gap energy (E<sub>g</sub>) during the FMO measurement, ranging from 3.59 to 2.42 eV. This indicates existence of robust NCIs. Furthermore, presence of NCIs among complexes has been verified by NCI-RDG analysis. The NH<sub>3</sub>@C<sub>3</sub>N<sub>3</sub> compound has a brief recovery time of 2.428 × 10<sup>−6</sup> s, which simplifies the desorption process. The significant selectivity of a monolayer towards analytes, together with the potential findings, will offer practical recommendations to experimentalists for constructing extremely sensitive sensors for NH<sub>3</sub> and H<sub>2</sub>S utilizing a C<sub>3</sub>N<sub>3</sub> sheet.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417175"},"PeriodicalIF":2.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734959","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}

引用次数: 0

Impact of ZnO on structural, acoustic, and radiation shielding characteristics of B2O3-SrO-Sm2O3 glasses

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-26 DOI: 10.1016/j.physb.2025.417183

M.S. Gaafar , S.Y. Marzouk , I.S. Mahmoud , Hesham Y. Amin , Moukhtar A. Hassan , A. Samir , H.M. Elsaghier

{"title":"Impact of ZnO on structural, acoustic, and radiation shielding characteristics of B2O3-SrO-Sm2O3 glasses","authors":"M.S. Gaafar , S.Y. Marzouk , I.S. Mahmoud , Hesham Y. Amin , Moukhtar A. Hassan , A. Samir , H.M. Elsaghier","doi":"10.1016/j.physb.2025.417183","DOIUrl":"10.1016/j.physb.2025.417183","url":null,"abstract":"<div><div>B<sub>2</sub>O<sub>3</sub>-SrO-Sm<sub>2</sub>O<sub>3</sub> glass systems were fabricated using the rapid-quenching method, incorporating varying concentrations of ZnO. The FTIR and Raman spectroscopies were employed to characterize the glasses. Physical properties including density and molar volume were determined, and ultrasonic wave velocities were measured, allowing for the calculation of elastic moduli. The observed trends in these properties were attributed to the impact of ZnO. An increase in the glass rigidity, manifested by a higher density, was correlated with an elevated cross-link density and an increased number of bonds within the glass network. An increase in the molar volume indicated an expansion of the glass network upon the addition of ZnO. The results suggest that Zn<sup>2+</sup> ions preferentially incorporate into the glass network as ZnO<sub>4</sub> units, acting as network formers. The shielding effectiveness of the glasses was evaluated by analyzing their Z<sub>eff</sub>, MFP, and HVL. The results demonstrated superior gamma-ray shielding properties in these glasses, attributed to their higher Z<sub>eff</sub> and lower MFP and HVL values. These findings suggested that the prepared glasses had the potential to serve as alternatives to traditional materials used for γ-ray attenuation.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417183"},"PeriodicalIF":2.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747966","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}

引用次数: 0

Magnetically tunable angle-insensitive multimode absorption in graphene embedded topological photonic heterostrucures

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-26 DOI: 10.1016/j.physb.2025.417157

Gulzar Ali J. , Sanjay Kumar Mohanty , Chittaranjan Nayak

{"title":"Magnetically tunable angle-insensitive multimode absorption in graphene embedded topological photonic heterostrucures","authors":"Gulzar Ali J. , Sanjay Kumar Mohanty , Chittaranjan Nayak","doi":"10.1016/j.physb.2025.417157","DOIUrl":"10.1016/j.physb.2025.417157","url":null,"abstract":"<div><div>This work examines the angle-insensitive multimode absorption characteristics of topological interface states (TISs) in a graphene-embedded hybrid one-dimensional (1D) topological photonic crystal (TPC) heterostructure composed of cascaded TPC. Angle-insensitive photonic bandgap (PBG), aroused in TPC, is achieved using the all-dielectric elliptical metamaterial defined by its filling factor, <span><math><mi>ρ</mi></math></span>. Combining two different types of TPC i.e. TPC<sub>1</sub> and TPC<sub>2</sub>, enables angle-insensitive excitation of TISs, leading to angle-insensitive absorption with the presence of graphene at the interface. To achieve multimode absorption, the structures are further cascaded, forming configurations such as TPC<sub>1</sub>-graphene-TPC<sub>2</sub>-graphene-TPC<sub>1</sub> and TPC<sub>1</sub>-graphene-TPC<sub>2</sub>-graphene-TPC<sub>1</sub>-graphene-TPC<sub>2</sub>, which exhibit dual-mode, <span><math><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and triple-mode, <span><math><msub><mrow><mi>M</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> absorption, respectively. The application of an external magnetic field and variation of Fermi level significantly enhances the maximum absorption, <span><math><msub><mrow><mi>A</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></math></span> irrespective of the modes.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417157"},"PeriodicalIF":2.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143715539","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}

引用次数: 0

Three-dimensional mathematical solution of static and free vibration of graphene origami-enabled auxetic metamaterial thick plates

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-26 DOI: 10.1016/j.physb.2025.417162

Yuying Shi , Jie Zhang

{"title":"Three-dimensional mathematical solution of static and free vibration of graphene origami-enabled auxetic metamaterial thick plates","authors":"Yuying Shi , Jie Zhang","doi":"10.1016/j.physb.2025.417162","DOIUrl":"10.1016/j.physb.2025.417162","url":null,"abstract":"<div><div>This study comprehensively investigates the static bending and free vibration characteristics of functionally graded graphene origami-enabled auxetic metamaterial (FG GOEAM) plates with a copper matrix. By leveraging three-dimensional linear elasticity theory, constitutive relations, and equilibrium/motion equations are derived and reformulated through two pairs of transformations into two independent, order-reduced sets of spatial state-space equations, distinguishing in-plane and out-of-plane motions. This novel formulation establishes a unified framework applicable to plates of arbitrary thickness (from thin to highly thick) while enhancing numerical efficiency. The mechanical properties of the metamaterial are predicted via an AI-assisted model. The governing equations are solved using the transfer matrix method under three boundary condition types: elastic simple supports, rigidly slipping edges, and their combinations. The parametric study systematically evaluates nine distinct dispersion pattern combinations of graphene origami (GOri) platelets across the plate's thickness, alongside variations in folding degree, weight fraction, and temperature. Key findings reveal that GOri dispersion patterns critically influence structural performance: the <span><math><mrow><msub><mi>X</mi><mi>G</mi></msub><mo>−</mo><msub><mi>O</mi><mi>H</mi></msub></mrow></math></span> configuration maximizes stiffness, yielding the highest natural frequencies (37–39 % higher) and minimal central deflection (90 % lower), whereas <span><math><mrow><msub><mi>U</mi><mi>G</mi></msub><mo>−</mo><msub><mi>U</mi><mi>H</mi></msub></mrow></math></span> induces the softest response, with non-monotonic stiffness behavior observed at intermediate GOri weight fractions.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"708 ","pages":"Article 417162"},"PeriodicalIF":2.8,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816408","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}

引用次数: 0

Study of high-temperature dielectric response and AC conduction mechanism of Sr7Mn4O15 compound

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-25 DOI: 10.1016/j.physb.2025.417169

Rajni Baranwal, Aayush Mittal, Shail Upadhyay

{"title":"Study of high-temperature dielectric response and AC conduction mechanism of Sr7Mn4O15 compound","authors":"Rajni Baranwal, Aayush Mittal, Shail Upadhyay","doi":"10.1016/j.physb.2025.417169","DOIUrl":"10.1016/j.physb.2025.417169","url":null,"abstract":"<div><div>This study explores the dielectric properties and AC conductivity of Sr<sub>7</sub>Mn<sub>4</sub>O<sub>15</sub> over 20 Hz–2 MHz and room temperature to500 °C. Single-phase Sr<sub>7</sub>Mn<sub>4</sub>O<sub>15</sub> was synthesized via a ceramic route, and Rietveld refinement of XRD data confirmed a monoclinic structure (P121/c1) with lattice parameters: <em>a</em> = 6.8165 Å, <em>b</em> = 9.6247 Å, <em>c</em> = 10.3864 Å, α = γ = 90°, and β = 91°. The optical band gap, determined from UV–Vis-IR spectra (200–1200 nm), is 1.58 eV. A high dielectric constant at low frequencies is attributed to interfacial polarization at grain boundaries. Relaxor-like behavior was observed in the ε<sub>r</sub>' vs. T curve. AC conduction follows the non-overlapping small polaron tunneling (NSPT) model. Impedance (Zʺ) curves indicate a single relaxation phenomenon, with approximately equal activation energies for DC conduction and relaxation suggesting a common mechanism. XPS analysis showed Mn exists as Mn<sup>3+</sup>/Mn<sup>4</sup><sup>+</sup> and Sr as Sr<sup>2+</sup>.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417169"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767472","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}

引用次数: 0

Unraveling the role of plasma focus device power during deposition of copper oxide thin films: Structural and optoelectrical attributes

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-25 DOI: 10.1016/j.physb.2025.417176

F. Diab , Ahmed M. Hassan

{"title":"Unraveling the role of plasma focus device power during deposition of copper oxide thin films: Structural and optoelectrical attributes","authors":"F. Diab , Ahmed M. Hassan","doi":"10.1016/j.physb.2025.417176","DOIUrl":"10.1016/j.physb.2025.417176","url":null,"abstract":"<div><div>This study introduces a novel approach by utilizing the Plasma Focus Device (PFD) for Cu<sub>2</sub>O thin-film deposition, offering a unique method to precisely control film properties. A systematic analysis of the structural, and optoelectrical characteristics across different applied discharge voltages aimed to establish connections between deposition parameters and film attributes. Experimental measurements utilizing instruments like the voltage divider, Rogowski coil current monitor, electron beam detector, and photomultiplier output recorded using a digital oscilloscope to assess plasma focus parameters. Copper oxide thin films were deposited on glass substrates using a plasma focus device, employing varied discharge power and an oxygen-helium gas mixture (50: 50 ratio) for deposition at 20 mTorr. Structural assessments employing X-ray diffraction (XRD) and scanning electron microscopy (SEM) unveiled voltage-induced alterations in crystallite size, orientation, and morphology, impacting the film's crystallinity and surface characteristics. Notably, increasing discharge power led to an enlargement of crystallite size from ≈14 nm to ≈18 nm. The direct energy band gap of the films was found to be decreased from 2.10 eV to 1.81 eV with an increase in the discharge power. In addition, the dielectric parameters were analyzed whereby it was found that the static refractive index n<sub>0</sub> and lattice dielectric constant <em>ε</em><sub>∞</sub> reduce with increasing the discharge power. Moreover, a Faraday cup (FC) detector within a frequency range of 100 Hz to 5 MHz at room temperature was used to detect the ion beam energy and intensity measurements as well as the estimation of the electron beam energy at the side-on location from the plasma focus device under consideration. This work provides insights into optimizing Cu<sub>2</sub>O thin films for optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417176"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739815","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}

引用次数: 0

Cost-effective and high-efficient lead-free Cs2NaBiCl6 photocatalyst for degradation of malachite green

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-25 DOI: 10.1016/j.physb.2025.417173

Gang Zhi , Xiaohui Yang , Lahua Zhang, Xinchang Wang, Tingting Xu, Dezhi Kong, Ye Wang, Xinjian Li, Yongtao Tian

引用次数: 0

Polarizability volumes in crystals of inorganic compounds

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-03-25 DOI: 10.1016/j.physb.2025.417182

Dimitar N. Petrov, B.M. Angelov

引用次数: 0