Physica B-condensed Matter最新文献_第2页

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

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

Recent advancements in pure and doped zinc oxide nanostructures for UV photodetectors application

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.2025.417177

Pawan Kumar , Sandeep Kaushal , Sanjeev Kumar , Jasvir Dalal , Khalid Mujasam Batoo , Dharamvir Singh Ahlawat

{"title":"Recent advancements in pure and doped zinc oxide nanostructures for UV photodetectors application","authors":"Pawan Kumar , Sandeep Kaushal , Sanjeev Kumar , Jasvir Dalal , Khalid Mujasam Batoo , Dharamvir Singh Ahlawat","doi":"10.1016/j.physb.2025.417177","DOIUrl":"10.1016/j.physb.2025.417177","url":null,"abstract":"<div><div>This review highlights the significant advancements in the study of pure and doped zinc oxide (ZnO) for its promising applications in UV photodetectors. Zinc oxide has emerged as one of the most versatile semiconductor materials due to its wide band gap, cost-effectiveness, chemical stability, and exceptional electrical, magnetic, and optical properties. Recent developments in UV photodetectors have underscored their importance across various fields, including military applications, scientific research, commercial uses, UV astronomy, water sterilization, and flame detection. This review elucidates the operational principles of UV detectors and specifically focuses on metal-semiconductor-metal (MSM) photodetectors based on ZnO. We examine the effects of various dopants and impurities on ZnO's performance, discussing key parameters such as responsivity, absorbance, photocurrent generation, response time, and I-V characteristics. This comprehensive analysis serves to enhance the understanding of ZnO-based UV detectors, providing valuable insights for novice researchers and paving the way for future applications in this evolving field.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417177"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724196","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

Theoretical analysis of Capsicum annuum as natural sensitizer in dye sensitized solar cell using periodic DFT and TD-DFT

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.2025.417178

Oscar Matías Espinoza-Curilén , Sade White Thompson , Paulraj Manidurai , Katherine Paredes-Gil

{"title":"Theoretical analysis of Capsicum annuum as natural sensitizer in dye sensitized solar cell using periodic DFT and TD-DFT","authors":"Oscar Matías Espinoza-Curilén , Sade White Thompson , Paulraj Manidurai , Katherine Paredes-Gil","doi":"10.1016/j.physb.2025.417178","DOIUrl":"10.1016/j.physb.2025.417178","url":null,"abstract":"<div><div>The dye sensitizers coming from <em>Capsicum annuum</em>, namely capsorubin, capsanthin, and capsaicin, are studied for their application in dye-sensitized solar cells (DSSC). DFT calculations are performed to analyze the DSSC mechanism, especially the photoexcitation and electronic injection step. Absorption spectra describe a band around 450 nm, which originates from a π-π∗ electronic transition associated with the frontier orbitals. This is localized in the large chain of double bonds present in capsorubin and capsanthin. Moreover, the behavior towards adsorption and electron injection of <em>Capsicum annuum</em> to the TiO<sub>2</sub> semiconductor is analyzed through the capsorubin@(TiO<sub>2</sub>)<sub>72</sub>, capsanthin@(TiO<sub>2</sub>)<sub>72</sub>, and capsaicin@(TiO<sub>2</sub>)<sub>72</sub> models. The last one shows a different geometry compared to capsorubin@(TiO<sub>2</sub>)<sub>72</sub> and capsanthin@(TiO<sub>2</sub>)<sub>72</sub>. Specifically, the carotenoids capsorubin and capsanthin are bonded to the surface by hydrogen bonds between the methyl substituents and the oxygen atoms of TiO<sub>2</sub>, while capsaicin loses linearity around the amide group (C-NH-CO 180°), transforming into an angular rearrangement (C-NH-CO 120°). These structural changes influence the electronic injection of <em>Capsicum annuum</em> into the TiO<sub>2</sub> semiconductor because the free energy change for the electron injection (<span><math><mrow><mrow><mo>Δ</mo><msub><mi>G</mi><mrow><mi>i</mi><mi>n</mi><mi>j</mi></mrow></msub></mrow><mo>)</mo></mrow></math></span> is spontaneous for capsaicin but is not for capsorubin and capsanthin. Thus, the efficiency is controlled by the presence of weak interactions in this type of sensitizer.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417178"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747839","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

Uranium at the conditions of the Earth’s inner core: Fe-U forms and implications

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.2025.417181

Jorge Botana , Benjamin S. Urbach , Cameron M. Moffett-Smith , Quinn K. Gilbert , Ewan W. McGarvey

{"title":"Uranium at the conditions of the Earth’s inner core: Fe-U forms and implications","authors":"Jorge Botana , Benjamin S. Urbach , Cameron M. Moffett-Smith , Quinn K. Gilbert , Ewan W. McGarvey","doi":"10.1016/j.physb.2025.417181","DOIUrl":"10.1016/j.physb.2025.417181","url":null,"abstract":"<div><div>We have carried out density functional theory (DFT) calculations to study the form on which U exists inside the Earth's inner core. The question of whether U exists in the inner core at all has been controversial and attracted a lot of attention because of its potential role in the Earth's heat budget as a radioactive element. We have carried an extensive structural search and then calculated the stability, at the pressure of the inner core, of Fe-U systems in various forms: pure crystalline U, FeU<sub>n</sub> (n=1…4) compounds, and U impurities in bulk crystalline Fe, both in its bcc (α-Fe) and hcp (ε-Fe) phases. We have found that Fe-U compounds will not form in the inner core, and if they form, they are thermodynamically unstable, which agrees with the literature. However, we have found that U as point defects in crystalline Fe may exist under certain conditions. These U impurities appear to stabilize the α-Fe phase significantly, which lowers the barrier of the phase transitions between ε-Fe and α-Fe phase transition. This is a potentially quite significant contribution to the Earth's energy budget.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"707 ","pages":"Article 417181"},"PeriodicalIF":2.8,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0