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Constraining f(R) gravity model through Hubble Parametrization 通过哈勃参数化约束f(R)引力模型
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-08-18 DOI: 10.1016/j.physo.2025.100303
Kshetrimayum Govind Singh , Kangujam Priyokumar Singh , Asem Jotin Meitei
In this work, we explore a modified theory of gravity by transitioning from standard General Relativity(GR) to an f(R) gravity framework wherein the Ricci scalar R is replaced by a general function f(R)=R+αR2. By adopting a specific Hubble parameterization H(z)=H021+(1+z)2(1+ζ)12, where H0 is the present value of Hubble parameter and ζ be the free model parameter. We investigate the dynamical evolution of the universe under this modified gravity scenario with quadratic equation of state(EoS), p=μρ2ρ. The Raychaudhuri Equation is employed to analyze the focus of geodesics and provide insights into the expansion behavior of the model universe, allowing us to track deviations from the standard cosmological model. To assess the viability of our f(R) gravity model, we analyze 46 Hubble parameter observations using the Markov Chain Monte Carlo(MCMC) technique to constrain cosmological parameters. We further use the 1048 Pantheon dataset of Type Ia supernovae to enhance the statistical robustness and tighten constraints. The combined observational analysis supports the model as a viable alternative to the standard ΛCDM framework, particularly in explaining late-time cosmic acceleration. Notably the model exhibits deviations at higher redshifts that suggest new insights into cosmic evolution. The study also develops a neural network-based machine learning model to predict the Hubble parameter H(z) across various redshifts, facilitating data-driven insights into cosmic expansion.
在这项工作中,我们通过从标准广义相对论(GR)过渡到f(R)重力框架来探索一个修正的引力理论,其中里奇标量R被一般函数f(R)=R+αR2取代。通过采用特定的哈勃参数化H(z)=H021+(1+z)2(1+ζ)12,其中H0为哈勃参数的现值,ζ为自由模型参数。利用二次态方程(EoS), p=μρ2−ρ,研究了这种修正重力情景下宇宙的动力学演化。Raychaudhuri方程用于分析测地线的焦点,并提供对模型宇宙膨胀行为的见解,使我们能够跟踪与标准宇宙学模型的偏差。为了评估我们的f(R)引力模型的可行性,我们使用马尔可夫链蒙特卡罗(MCMC)技术来约束宇宙学参数,分析了46个哈勃参数观测结果。我们进一步使用1048 Pantheon的Ia型超新星数据集来增强统计鲁棒性并收紧约束。综合观测分析支持该模型作为标准ΛCDM框架的可行替代方案,特别是在解释晚时间宇宙加速方面。值得注意的是,该模型在较高的红移处显示出偏差,这为宇宙演化提供了新的见解。该研究还开发了一种基于神经网络的机器学习模型,用于预测各种红移的哈勃参数H(z),从而促进对宇宙膨胀的数据驱动见解。
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引用次数: 0
Phase stability and physical properties of XSnPt(X = Ti, Zr, Hf): A density functional theory study XSnPt(X = Ti, Zr, Hf)的相稳定性和物理性质:密度泛函理论研究
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-08-14 DOI: 10.1016/j.physo.2025.100301
Ibrahim Omer A. Ali , B.O. Mnisi , E.M. Benecha , M.M. Tibane
Based on the density functional theory (DFT) with the GGA functional, we investigated the structural, electronic, mechanical, phonon, and thermal properties of TiSnPt, ZrSnPt, and HfSnPt half-Heusler alloys using VASP and CASTEP codes. The negative heat of formation and cohesive energy values confirm the thermodynamic stability of all three alloys, suggesting their plausible experimental synthesis. Band structure calculations using GGA, GGA+SOC, and HSE06 show semiconducting behavior with indirect band gaps; SOC reduces the band gap, while HSE06 increases it. Mechanical and phonon dispersion results confirm the alloys’ mechanical and dynamical stability. The bulk-to-shear ratios and high melting points (>1000 K) indicate good ductility. Room-temperature lattice thermal conductivities kl are 15.3, 16.7, and 16.4 W/m K for TiSnPt, ZrSnPt, and HfSnPt, respectively, with nearly isotropic phonon transport. The kl decreases with temperature due to enhanced Umklapp scattering, reaching 4.5–5.0 W/m K at 1000 K. These results highlight the alloys’ potential for high-temperature structural and thermoelectric applications.
基于GGA泛函的密度泛函理论(DFT),利用VASP和CASTEP程序研究了TiSnPt、ZrSnPt和HfSnPt半heusler合金的结构、电子、力学、声子和热性能。负的生成热和内聚能值证实了这三种合金的热力学稳定性,表明它们的实验合成是合理的。使用GGA、GGA+SOC和HSE06进行的带结构计算显示,在间接带隙中存在半导体行为;SOC减小带隙,而HSE06增大带隙。力学和声子色散结果证实了合金的力学和动力学稳定性。体剪比和高熔点(>1000 K)表明塑性良好。TiSnPt、ZrSnPt和HfSnPt的室温晶格导热系数kl分别为15.3、16.7和16.4 W/m K,声子输运接近各向同性。由于Umklapp散射增强,kl随温度升高而降低,在1000 K时达到≈4.5 ~ 5.0 W/m K。这些结果突出了合金在高温结构和热电应用方面的潜力。
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引用次数: 0
Exploring mechanical performance in Al-Pt binary alloys through molecular dynamics simulations 通过分子动力学模拟研究Al-Pt二元合金的力学性能
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-08-09 DOI: 10.1016/j.physo.2025.100310
Md. Bokhtiar Hossen , Hyung Sub Sim , Chang-Min Yoon , Joo Hyun Moon , Sungwook Leo Hong
This study systematically explores the impact of environmental factors on the mechanical properties of an Al-Pt binary alloy using molecular dynamics simulations. By varying Pt content and examining key conditions such as temperature, strain rate, and vacancy defects, we delve into their combined effects on the alloy's fracture behavior and overall mechanical performance. Our simulations demonstrate that increasing strain rates enhance fracture strength, while higher temperatures and vacancy concentrations notably reduce it. In contrast, the elastic modulus remained relatively insensitive to these environmental changes. Furthermore, our study highlights the crucial role of point vacancies in accelerating fracture initiation, providing new insights into the failure mechanisms of Al-Pt alloys. These findings have significant implications for the design and optimization of high-performance alloy materials, particularly for applications requiring resilience under extreme operational conditions. The detailed analysis of fracture strength across various environmental scenarios offers a pathway to developing alloys with improved durability and mechanical integrity.
本研究采用分子动力学模拟的方法系统地探讨了环境因素对Al-Pt二元合金力学性能的影响。通过改变Pt含量,考察温度、应变率和空位缺陷等关键条件,我们深入研究了它们对合金断裂行为和整体力学性能的综合影响。我们的模拟表明,增加应变率可以提高断裂强度,而较高的温度和空位浓度会显著降低断裂强度。相比之下,弹性模量对这些环境变化相对不敏感。此外,我们的研究强调了点空位在加速断裂萌生中的关键作用,为Al-Pt合金的破坏机制提供了新的见解。这些发现对于高性能合金材料的设计和优化具有重要意义,特别是对于在极端操作条件下需要弹性的应用。对不同环境下断裂强度的详细分析为开发具有更高耐久性和机械完整性的合金提供了途径。
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引用次数: 0
Investigation of structural, electrical, and magnetic anisotropy studies of the rare earth (Tb3+) ion substituted Mg-Ni nanocrystalline ferrites for spintronic applications 自旋电子应用中稀土(Tb3+)离子取代Mg-Ni纳米晶铁氧体的结构、电学和磁各向异性研究
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-08-08 DOI: 10.1016/j.physo.2025.100308
Jettiboyina Anjaneyulu , K.V. Ramesh , D. Venkatesh , Bimaleswar Sahu
Tb3+ ion-doped Mg-Ni nanocrystalline ferrites with the chemical formula Mg0.2Ni0.8TbxFe2-xO4 (x = 0.00 to 0.25) were synthesized using the sol-gel auto-combustion method. The structural properties of all samples were analyzed using X-ray diffraction, FTIR, and UV–visible spectroscopy. XRD studies confirmed the existence of a secondary phase in samples with x = 0.15 to higher concentrations. The lattice constant decreased, and the X-ray density increased with increasing Tb3+ ions. The two prominent absorption bands observed in the FTIR spectra confirmed the spinel structure. The direct band gap obtained from the UV–vis investigation was in the range of 1.85–1.67 eV, confirming semiconducting behavior. The grain size calculated using FESEM increased with increasing Tb3+ concentration. DC electrical conductivity measurements also indicated the semiconducting characteristics of the samples. Magnetic measurements were performed using VSM. The addition of Tb3+ ions resulted in a decrease in the saturation magnetization from 29.32 (x = 0.00) to 8.61 (x = 0.25) emu/g. In addition, the anisotropy constant and anisotropy field decreased with increasing Tb3+ ion content because of secondary phase formation. Tunable magnetic softening, semiconducting nature, and anisotropy control are essential for tailoring materials for spintronic applications.
采用溶胶-凝胶自燃烧法合成了化学式为Mg0.2Ni0.8TbxFe2-xO4 (x = 0.00 ~ 0.25)的Tb3+离子掺杂Mg-Ni纳米晶铁氧体。用x射线衍射、红外光谱和紫外可见光谱分析了所有样品的结构特性。XRD研究证实,在x = 0.15至更高浓度的样品中存在二次相。随着Tb3+离子的增加,晶格常数减小,x射线密度增大。在FTIR光谱中观察到的两个突出的吸收带证实了尖晶石结构。紫外-可见研究得到的直接带隙在1.85-1.67 eV范围内,证实了半导体行为。FESEM计算的晶粒尺寸随着Tb3+浓度的增加而增大。直流电导率测量也表明了样品的半导体特性。磁测量采用VSM进行。Tb3+离子的加入使饱和磁化强度从29.32 (x = 0.00)降低到8.61 (x = 0.25) emu/g。此外,各向异性常数和各向异性场均随着Tb3+离子含量的增加而减小。可调磁软化,半导体性质和各向异性控制是必不可少的裁剪材料自旋电子应用。
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引用次数: 0
Dual radiation characterisation of borosilicate glass slides: Thermoluminescence response to neutrons and optical properties under gamma irradiation 硼硅酸盐玻璃载玻片的双辐射特性:在伽马辐射下对中子的热释光响应和光学性质
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-08-08 DOI: 10.1016/j.physo.2025.100309
S.F. Abdul Sani , A.A.Z. Ahmad Nazeri , Muhammad Fahmi Mohd Zainal , K.S. Almugren , Siti Norbaini Sabtu , D.A. Bradley
This study comprehensively explores the dual radiation response and promising dosimetric potential of commercially available borosilicate microscope glass slides. We evaluate their thermoluminescence (TL) response to neutron irradiation and investigate their structural modifications under gamma exposure. TL properties, including glow curve characteristics, dose response, and sensitivity, were assessed for neutron-irradiated glass slides from two different brands. Concurrently, structural and defect evolution in gamma-irradiated slides was analyzed using Raman, Fourier Transform Infrared (FTIR), Photoluminescence (PL), and X-ray Diffraction (XRD) techniques. The TL analysis of neutron-irradiated slides revealed a distinct glow peak (primarily 230–250 °C), a measurable dose-dependent response, and increasing TL intensity with neutron dose up to 6 Gy, demonstrating a quantifiable response suitable for further exploration in neutron dosimetry. However, variations in sensitivity and non-linearity were observed at higher doses, indicating the complex nature of trap interactions in this amorphous material. Optical spectroscopy provided complementary insights into gamma-induced effects: FTIR confirmed bond rearrangements and changes in Qn species, Raman spectroscopy detected vibrational shifts linked to network distortions, PL revealed defect-induced emissions (e.g., at 454, 595, 900, and 1078 nm), and XRD confirmed the retention of an amorphous structure with no detectable long-range structural modifications, though minor intensity variations were observed. These findings establish borosilicate glass slides as a cost-effective, reusable, and widely accessible material with promising potential for passive radiation monitoring. While this manuscript focuses on neutron TL and gamma-induced optical changes, the broader dosimetric capabilities of this material, including its TL response to photon irradiation, have been detailed in our earlier work. This dual characterization approach enhances the fundamental understanding of radiation-induced modifications in glass, suggesting potential applications in medical dosimetry, industrial radiation monitoring, and space radiation shielding, with further optimization required for enhanced performance and linearity.
本研究全面探讨了市售硼硅酸盐显微镜载玻片的双重辐射响应和有前途的剂量学潜力。我们评估了它们对中子辐照的热释光(TL)响应,并研究了它们在伽马暴露下的结构修饰。对两种不同品牌的中子辐照玻璃载玻片的TL特性,包括辉光曲线特性、剂量响应和灵敏度进行了评估。同时,利用拉曼、傅里叶变换红外(FTIR)、光致发光(PL)和x射线衍射(XRD)技术分析了伽玛辐照玻片的结构和缺陷演变。中子辐照玻片的TL分析显示出一个明显的发光峰(主要是230-250°C),一个可测量的剂量依赖性响应,并且随着中子剂量高达6 Gy, TL强度增加,证明了一个可量化的响应,适合在中子剂量学中进一步探索。然而,在高剂量下观察到灵敏度和非线性的变化,表明这种非晶材料中陷阱相互作用的复杂性。光谱学提供了对γ诱导效应的补充研究:FTIR证实了键重排和Qn物种的变化,拉曼光谱检测到与网络畸变相关的振动位移,PL显示了缺陷引起的发射(例如,在454,595,900和1078 nm), XRD证实了非晶结构的保留,没有可检测到的远程结构修饰,尽管观察到轻微的强度变化。这些发现确立了硼硅玻璃载玻片作为一种具有成本效益、可重复使用、可广泛获取的材料,在被动辐射监测方面具有很大的潜力。虽然这篇论文的重点是中子TL和伽马诱导的光学变化,但这种材料的更广泛的剂量学能力,包括其对光子辐照的TL响应,已经在我们早期的工作中详细介绍了。这种双重表征方法增强了对玻璃辐射诱导修饰的基本理解,表明了在医疗剂量学、工业辐射监测和空间辐射屏蔽方面的潜在应用,需要进一步优化以增强性能和线性。
{"title":"Dual radiation characterisation of borosilicate glass slides: Thermoluminescence response to neutrons and optical properties under gamma irradiation","authors":"S.F. Abdul Sani ,&nbsp;A.A.Z. Ahmad Nazeri ,&nbsp;Muhammad Fahmi Mohd Zainal ,&nbsp;K.S. Almugren ,&nbsp;Siti Norbaini Sabtu ,&nbsp;D.A. Bradley","doi":"10.1016/j.physo.2025.100309","DOIUrl":"10.1016/j.physo.2025.100309","url":null,"abstract":"<div><div>This study comprehensively explores the dual radiation response and promising dosimetric potential of commercially available borosilicate microscope glass slides. We evaluate their thermoluminescence (TL) response to neutron irradiation and investigate their structural modifications under gamma exposure. TL properties, including glow curve characteristics, dose response, and sensitivity, were assessed for neutron-irradiated glass slides from two different brands. Concurrently, structural and defect evolution in gamma-irradiated slides was analyzed using Raman, Fourier Transform Infrared (FTIR), Photoluminescence (PL), and X-ray Diffraction (XRD) techniques. The TL analysis of neutron-irradiated slides revealed a distinct glow peak (primarily 230–250 °C), a measurable dose-dependent response, and increasing TL intensity with neutron dose up to 6 Gy, demonstrating a quantifiable response suitable for further exploration in neutron dosimetry. However, variations in sensitivity and non-linearity were observed at higher doses, indicating the complex nature of trap interactions in this amorphous material. Optical spectroscopy provided complementary insights into gamma-induced effects: FTIR confirmed bond rearrangements and changes in Qn species, Raman spectroscopy detected vibrational shifts linked to network distortions, PL revealed defect-induced emissions (e.g., at 454, 595, 900, and 1078 nm), and XRD confirmed the retention of an amorphous structure with no detectable long-range structural modifications, though minor intensity variations were observed. These findings establish borosilicate glass slides as a cost-effective, reusable, and widely accessible material with promising potential for passive radiation monitoring. While this manuscript focuses on neutron TL and gamma-induced optical changes, the broader dosimetric capabilities of this material, including its TL response to photon irradiation, have been detailed in our earlier work. This dual characterization approach enhances the fundamental understanding of radiation-induced modifications in glass, suggesting potential applications in medical dosimetry, industrial radiation monitoring, and space radiation shielding, with further optimization required for enhanced performance and linearity.</div></div>","PeriodicalId":36067,"journal":{"name":"Physics Open","volume":"25 ","pages":"Article 100309"},"PeriodicalIF":1.4,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144852511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Entropy-induced chaos in magnetized plasma: Insights from nonlinear dynamics 磁化等离子体的熵致混沌:非线性动力学的见解
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-08-05 DOI: 10.1016/j.physo.2025.100300
M. Faizan , Muhammad Waqar Ahmed , M. Yaqub Khan , M. Ijaz Khan
This research introduces a novel theoretical investigation into the fundamental influence of entropy on plasma dynamics, particularly its role in governing confinement and transport phenomena within magnetically confined thermonuclear fusion systems. Utilizing Braginskii's transport formalism alongside a drift approximation to incorporate entropy-driven effects, a new class of nonlinear evolution equations is derived. These equations expose previously unrecognized couplings between entropy variations and ion temperature gradient (ITG) modes. A thorough examination of the linear dispersion relation elucidates key features of wave propagation, while nonlinear analysis reveals entropy-induced transitions to chaotic behavior, reminiscent of the Lorenz-Stenflo model, a well-known representation of turbulence in plasma. This study redefines entropy as an active agent in the emergence of instability and turbulence, rather than merely a passive thermodynamic variable. The findings offer critical insights into enhancing plasma confinement and stability, potentially advancing the realization of efficient and sustainable nuclear fusion.
本研究对熵对等离子体动力学的基本影响进行了新的理论研究,特别是熵在控制磁约束热核融合系统中的约束和输运现象中的作用。利用Braginskii的输运形式和包含熵驱动效应的漂移近似,导出了一类新的非线性演化方程。这些方程揭示了以前未被认识到的熵变化和离子温度梯度(ITG)模式之间的耦合。对线性色散关系的深入研究阐明了波传播的关键特征,而非线性分析揭示了熵诱导的混沌行为转变,让人想起洛伦兹-斯坦弗洛模型,一个众所周知的等离子体湍流的代表。这项研究将熵重新定义为不稳定和湍流出现的主动因素,而不仅仅是一个被动的热力学变量。这些发现为增强等离子体约束和稳定性提供了重要的见解,有可能推动实现高效和可持续的核聚变。
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引用次数: 0
Orbits of one-dimensional cellular automata induced by symmetry transformations 由对称变换引起的一维元胞自动机的轨道
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-08-01 DOI: 10.1016/j.physo.2025.100298
Martin Schaller , Karl Svozil
Using a group-theoretic approach, a method for determining the equivalence classes (also called orbits) of the set of rules of one-dimensional cellular automata induced by the symmetry operations of reflection and permutation and their product is presented. Orbits are classified by their isomorphism type. Results for the number of orbits and the number of orbits by type for state sets of size two and three are included.
利用群论的方法,给出了由反射和置换对称操作及其乘积引起的一维元胞自动机规则集的等价类(也称为轨道)的确定方法。轨道按其同构类型分类。包含大小为2和3的状态集的轨道数和按类型划分的轨道数的结果。
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引用次数: 0
Special solutions of coupled classical harmonic oscillators with the addition of magnetic monopoles 加入磁单极子的耦合经典谐振子的特殊解
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-07-31 DOI: 10.1016/j.physo.2025.100297
Charlotte Rundberget
In this paper, we undertake a thorough investigation into the existence of magnetic monopoles, elusive particles theorized to possess isolated north or south magnetic poles. These hypothetical entities have long captured the imagination of physicists and have been the subject of extensive research. Our analysis, rooted in the principles of classical mechanics and electrodynamics provides a unique look into the fundamental nature of these hypothetical monopoles.
在本文中,我们对磁单极子的存在进行了彻底的研究,磁单极子是理论上具有孤立的北磁极或南磁极的难以捉摸的粒子。长期以来,这些假想的实体一直吸引着物理学家的想象力,并成为广泛研究的主题。我们的分析植根于经典力学和电动力学原理,为这些假设的单极子的基本性质提供了一个独特的视角。
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引用次数: 0
Rabi oscillations and entanglement between two atoms interacting by the Rydberg blockade studied by the Jaynes–Cummings Model 用jines - cummings模型研究了两个原子之间的Rydberg阻滞相互作用的拉比振荡和纠缠
IF 1.4 Q2 Physics and Astronomy Pub Date : 2025-07-24 DOI: 10.1016/j.physo.2025.100292
Francisco D. Santillan, Andreas Hanke
The interaction between atoms and a quantized radiation field is fundamentally important in quantum optics and quantum information science. Due to their unusual properties, Rydberg atoms are promising building blocks for two-qubit gates and atom-light quantum interfaces, exploiting the Rydberg blockade interaction which prevents two atoms at close distance (<10μm) from being simultaneously excited to Rydberg states. Recently, this effect was used to engineer quantum processors based on arrays of interacting Rydberg atoms illuminated by Raman lasers. Motivated by these experiments, we extend the Jaynes–Cummings model to study the interaction between two Rydberg atoms interacting by the Rydberg blockade and a quantized radiation field. We consider both number (Fock) states of the field and single-mode quantum coherent states. In particular, we discuss different types of entanglements between various components of the total system consisting of the two Rydberg-interacting atoms and coherent states of the field, and show that the behavior is significantly different compared to a system with non-interacting atoms corresponding to the two-atom Tavis-Cummings model. Our results are relevant in view of atom-light quantum interfaces as components for future long-distance quantum communication.
原子与量子化辐射场之间的相互作用在量子光学和量子信息科学中具有重要意义。由于其不寻常的性质,里德伯原子是两量子比特门和原子-光量子界面的有希望的构建块,利用里德伯封锁相互作用,防止两个距离近(<10μm)的原子同时被激发到里德伯态。最近,这种效应被用于设计基于拉曼激光照射下相互作用的里德伯原子阵列的量子处理器。在这些实验的激励下,我们扩展了jines - cummings模型来研究两个Rydberg原子在Rydberg封锁和量子化辐射场相互作用下的相互作用。我们考虑了场的数态(Fock)和单模量子相干态。特别地,我们讨论了由两个rydberg相互作用的原子和场的相干态组成的总系统的不同组分之间的不同类型的纠缠,并表明其行为与对应于双原子Tavis-Cummings模型的非相互作用原子的系统相比有显着不同。我们的研究结果对原子-光量子接口作为未来远距离量子通信的组成部分具有重要意义。
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引用次数: 0
First-principles calculations to investigate electronic, optical and thermo-elastic features of monoclinic AgCuO2 alloy 用第一性原理计算研究单斜AgCuO2合金的电子、光学和热弹性特性
Q2 Physics and Astronomy Pub Date : 2025-07-23 DOI: 10.1016/j.physo.2025.100299
Md. Alomgir Hossain , M.N.H. Liton , M.S.I. Sarker , M.M. Rahman , M.K.R. Khan
Structural, electronic, mechanical and optical properties of AgCuO2 have been unveiled through first principles calculations based on density functional theory (DFT) via CASTEP code. The evaluated lattice parameters agree with the previous theoretical and experimental observations for the monoclinic structure of AgCuO2. The electronic band structure and density of states (DOS) analysis at the Fermi level confirms the metallic behavior of AgCuO2. Besides, the partial density of states (PDOS) reveals that Cu-3d and O-2p orbitals are primarily responsible for the formation of metallic bands. Various optical properties have been calculated along different polarization directions, and the obtained results re-confirmed the metallic nature of AgCuO2. All the optical spectra exhibit anisotropic behavior, indicating potential applications in direction-dependent optical devices. The high reflectivity in the infrared and visible regions suggests that AgCuO2 can be potentially used in optical mirrors and thermal barrier coatings. Analysis of additional optical parameters indicates that AgCuO2 could be a promising candidate for optoelectronic devices. The calculated elastic tensor satisfies the stability criteria, confirming the stability of the monoclinic structure. The estimated elastic parameters suggest that AgCuO2 is soft, ductile and anisotropic. A mixed bonding character with dominating ionic contribution in the crystal system is established from elastic constant and Mulliken bond analysis. The calculated lower value of Debye temperature specifies that AgCuO2 is a soft material with lower lattice thermal conductivity. The weaker interatomic bonding properties due to lower Debye temperature, low melting temperature and minimum thermal conductivity make it a possible candidate for TCB material.
通过CASTEP程序,基于密度泛函理论(DFT)的第一性原理计算,揭示了AgCuO2的结构、电子、机械和光学性质。计算得到的晶格参数与以往对AgCuO2单斜结构的理论和实验观测结果一致。费米能级的电子能带结构和态密度(DOS)分析证实了AgCuO2的金属行为。此外,偏态密度(PDOS)表明Cu-3d和O-2p轨道是金属能带形成的主要原因。沿不同偏振方向计算了各种光学性质,所得结果再次证实了AgCuO2的金属性质。所有光谱都表现出各向异性行为,表明在方向相关光学器件中的潜在应用。红外和可见光区的高反射率表明,AgCuO2可以潜在地用于光学反射镜和热障涂层。附加光学参数的分析表明,AgCuO2可能是光电子器件的有前途的候选者。计算得到的弹性张量满足稳定性判据,证实了单斜结构的稳定性。估算的弹性参数表明AgCuO2具有软质、延性和各向异性。通过弹性常数和Mulliken键分析,建立了晶体体系中以离子贡献为主的混合键特征。计算得到的Debye温度下限说明AgCuO2是一种晶格导热系数较低的软质材料。由于较低的德拜温度、较低的熔融温度和最小的导热系数,使其原子间键性能较弱,使其成为TCB材料的可能候选材料。
{"title":"First-principles calculations to investigate electronic, optical and thermo-elastic features of monoclinic AgCuO2 alloy","authors":"Md. Alomgir Hossain ,&nbsp;M.N.H. Liton ,&nbsp;M.S.I. Sarker ,&nbsp;M.M. Rahman ,&nbsp;M.K.R. Khan","doi":"10.1016/j.physo.2025.100299","DOIUrl":"10.1016/j.physo.2025.100299","url":null,"abstract":"<div><div>Structural, electronic, mechanical and optical properties of AgCuO<sub>2</sub> have been unveiled through first principles calculations based on density functional theory (DFT) via CASTEP code. The evaluated lattice parameters agree with the previous theoretical and experimental observations for the monoclinic structure of AgCuO<sub>2</sub>. The electronic band structure and density of states (DOS) analysis at the Fermi level confirms the metallic behavior of AgCuO<sub>2</sub>. Besides, the partial density of states (PDOS) reveals that Cu-3d and O-2p orbitals are primarily responsible for the formation of metallic bands. Various optical properties have been calculated along different polarization directions, and the obtained results re-confirmed the metallic nature of AgCuO<sub>2</sub>. All the optical spectra exhibit anisotropic behavior, indicating potential applications in direction-dependent optical devices. The high reflectivity in the infrared and visible regions suggests that AgCuO<sub>2</sub> can be potentially used in optical mirrors and thermal barrier coatings. Analysis of additional optical parameters indicates that AgCuO<sub>2</sub> could be a promising candidate for optoelectronic devices. The calculated elastic tensor satisfies the stability criteria, confirming the stability of the monoclinic structure. The estimated elastic parameters suggest that AgCuO<sub>2</sub> is soft, ductile and anisotropic. A mixed bonding character with dominating ionic contribution in the crystal system is established from elastic constant and Mulliken bond analysis. The calculated lower value of Debye temperature specifies that AgCuO<sub>2</sub> is a soft material with lower lattice thermal conductivity. The weaker interatomic bonding properties due to lower Debye temperature, low melting temperature and minimum thermal conductivity make it a possible candidate for TCB material.</div></div>","PeriodicalId":36067,"journal":{"name":"Physics Open","volume":"24 ","pages":"Article 100299"},"PeriodicalIF":0.0,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144702408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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