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A first-principles investigation on the structural, optoelectronic, mechanical and thermoelectric properties of double Cs2XAuF6 (X = Al, Ga) perovskites for green energies 绿色能源双Cs2XAuF6 (X = Al, Ga)钙钛矿结构、光电、机械和热电性能的第一性原理研究
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-20 DOI: 10.1007/s12648-025-03732-8
Muhammad Jamil, Junaid Munir, Quratul Ain, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid, Abdullah S. Aldwayyan

Cesium-based perovskites are emerging optoelectronic materials that offer high thermal and structural stability while also serving as non-toxic alternatives to lead-based perovskites. We have scrutinized the physical properties of Cs2XAuF6 (X = Al, Ga) by using first principles analysis. The mBJ is employed to treat the electron–ion interaction. Volume optimization curves and lattice optimized parameters are obtained via Birch’s equation of state. The computed elastic constants for Cs2XAuF6 (X = Al, Ga) obey Born’s stability criteria. The analyzed hardness factor for both studied halides signifies materials’ higher endurance to external indentation. The computed Debye and melting temperatures elaborate that these materials are of great importance in high temperature applications. The electronic attributes revealed direct bandgaps of 3.51 eV and 2.92 eV for Cs2AlAuF6 and Cs2GaAuF6. The optical analysis of the studied halides signifies that these materials are effective for UV-based optoelectronics. The BoltzTraP code is exercised to determine the electronic transport properties for Cs2XAuF6 (X = Al, Ga). High ZT values of these two compounds elaborate their significance in the thermoelectric devices.

铯基钙钛矿是一种新兴的光电材料,具有高热稳定性和结构稳定性,同时也可以作为铅基钙钛矿的无毒替代品。我们用第一性原理分析研究了Cs2XAuF6 (X = Al, Ga)的物理性质。mBJ被用来处理电子-离子相互作用。通过Birch状态方程得到了体积优化曲线和晶格优化参数。计算得到Cs2XAuF6 (X = Al, Ga)的弹性常数符合玻恩稳定性判据。分析了两种卤化物的硬度因子,表明材料具有较高的抗外部压痕能力。计算的德拜温度和熔化温度说明这些材料在高温应用中非常重要。电子属性显示Cs2AlAuF6和Cs2GaAuF6的直接带隙分别为3.51 eV和2.92 eV。对所研究卤化物的光学分析表明,这些材料是有效的紫外光电子材料。用BoltzTraP码测定了Cs2XAuF6 (X = Al, Ga)的电子输运性质。这两种化合物的高ZT值说明了它们在热电器件中的重要意义。
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引用次数: 0
Suppression of high-density phases in multi-lane asymmetric exclusion processes with narrow entrances 窄入口多车道不对称排斥过程中高密度相的抑制
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-20 DOI: 10.1007/s12648-025-03745-3
A.-Min Li

This study investigates the dynamics of multi-lane totally asymmetric simple exclusion processes (TASEP) with narrow entrances, focusing on the interactions among heterogeneous particle types moving through parallel lanes without changing lanes. The results reveal a significant suppression of high-density phases in the internal lanes of the system, an effect that intensifies with an increasing number of lanes. Through comprehensive Monte Carlo simulations combined with both simple and cluster mean-field analyses, the cluster mean-field approach demonstrates superior accuracy compared to traditional mean-field theory. This improvement arises because the cluster method explicitly incorporates vertical site correlations, a critical factor often neglected by conventional approaches. This study adopts a four-lane model as the primary framework, making significant contributions to non-equilibrium statistical mechanics while establishing a foundation for future research on complex multi-lane transport systems.

本文研究了窄入口多车道完全不对称简单排斥过程(TASEP)的动力学特性,重点研究了在平行车道上不换道运动的异质粒子类型之间的相互作用。结果表明,系统内部通道中高密度相的抑制作用显著,并且随着通道数量的增加而增强。通过综合蒙特卡罗模拟,结合简单平均场分析和聚类平均场分析,聚类平均场方法与传统平均场理论相比具有更高的精度。这种改进是因为聚类方法显式地结合了垂直站点相关性,这是传统方法经常忽略的一个关键因素。本研究采用四车道模型作为主要框架,对非平衡统计力学做出了重要贡献,同时为未来复杂多车道交通系统的研究奠定了基础。
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引用次数: 0
Tailoring Gd substitution in iron oxide (GdxFe2−xO3, x = 0–0.1) via the sol–gel method for enhanced structural stability and reduced dielectric loss in energy storage applications 通过溶胶-凝胶法在氧化铁(GdxFe2−xO3, x = 0-0.1)中剪裁Gd取代,以增强结构稳定性并降低储能应用中的介电损耗
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-19 DOI: 10.1007/s12648-025-03739-1
Mokhtar Hjiri, Sonia Soltani, Anouar Jbeli, Nouf Ahmed Althumairi, Abdullah M. Aldukhayel, Majdi Benamara, Nazir Mustapha, Manuel Almeida Valente

Iron oxide is one of the most promising materials for energy storage due to its elevated dielectric constant. However, its significant dielectric loss and structural instability limit its efficiency in practical applications. This study explores the effect of gadolinium (Gd) substitution on the structural and dielectric properties of iron oxide. GdxFe2−xO3 nanoparticles were synthesized via a sol–gel method followed by supercritical drying. X-ray diffraction confirmed the transformation from a rhombohedral α-phase in pure iron oxide to a stabilized cubic maghemite phase upon Gd incorporation, with no secondary phases detected. Dielectric measurements across varying frequencies and temperatures revealed that Gd doping significantly reduces both the dielectric constant and dielectric loss, making these materials more suitable for high-frequency energy storage applications. Scanning electron microscopy analysis indicated that Gd substitution led to a decrease in grain size and an increase in surface roughness, thereby improving the overall material properties. These findings highlight the potential of Gd-doped maghemite as a versatile material for next-generation electronic and energy storage devices.

氧化铁具有较高的介电常数,是最有前途的储能材料之一。然而,其显著的介电损耗和结构不稳定性限制了其在实际应用中的效率。研究了钆取代对氧化铁结构和介电性能的影响。采用溶胶-凝胶法制备了GdxFe2−xO3纳米颗粒,并进行了超临界干燥。x射线衍射证实,Gd掺入后,纯氧化铁中的菱形α-相转变为稳定的立方磁赤铁矿相,未检测到二次相。在不同频率和温度下的介电测量表明,Gd掺杂显著降低了介电常数和介电损耗,使这些材料更适合高频储能应用。扫描电镜分析表明,Gd取代导致晶粒尺寸减小,表面粗糙度增加,从而改善了材料的整体性能。这些发现突出了gd掺杂磁铁矿作为下一代电子和能量存储设备的通用材料的潜力。
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引用次数: 0
Investigating the sun: cross sections, S-factor, and thermonuclear reaction rates of (p,γ) and (p,α) reactions, with an analysis of sunspots in solar cycle 25 研究太阳:(p,γ)和(p,α)反应的截面、s因子和热核反应速率,并对太阳周期25的太阳黑子进行分析
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-18 DOI: 10.1007/s12648-025-03721-x
M. I. Hussein, A. O. Jafir, S. H. Shukri, A. Ch. Hassan, K. D. Issa

The Sun generates energy via two basic nuclear fusion processes: the p–p chain and the CNO cycle. In this study, we calculated the cross sections data for (p,γ) and (p,α) nuclear fusion reactions involving 7Be, 12C, 13C, 14N, and 15N in the p–p chain, and the CNO cycle using TALYS 1.95 and EMPIRE 3.2.3 for proton incident energies in the range of 0.5–10 MeV. The calculated cross sections for hydrogen burning were compared with theoretical data TENDL–2021; TEND–2023, Tel et al. (EPJ Web Conf 128, 2016), and experimental data. Furthermore, the obtained cross sections data were used to calculate the astrophysical S-factor over the range of 0.5–10 MeV and thermonuclear reaction rates within the T9 temperature range of (1–10) × 109 K. The results were verified using datasets from TENDL–2021 and TENDL–2023, Tel et al. (2016), and Angulo et al. (Nucl Phys A 656:3, 1999), and compared with experimental data. The study verifies the reliability and effectiveness of TALYS 1.95 and EMPIRE 3.2.3 in modeling nuclear reactions for specified isotopes at certain energies and temperatures. Additionally, Sunspot data for Solar cycle 25 in Kirkuk, Iraq, was recorded using a refracting telescope, confirming local observations' accuracy with records from NOAA and Helio4Cast.

太阳通过两个基本的核聚变过程产生能量:p-p链和CNO循环。本文利用TALYS 1.95和EMPIRE 3.2.3计算了质子入射能量在0.5-10 MeV范围内,p - p链中7Be、12C、13C、14N和15N参与的(p,γ)和(p,α)核聚变反应的截面数据,以及CNO循环的截面数据。计算的氢燃烧截面与理论数据TENDL-2021进行了比较;TEND-2023, Tel et al. (EPJ Web Conf 128, 2016),以及实验数据。利用所得截面数据计算了0.5 ~ 10 MeV范围内的天体物理s因子和(1 ~ 10)× 109 K T9温度范围内的热核反应速率。利用Tel等人(2016)和Angulo等人(nuclear Phys A 656: 3,1999)的TENDL-2021和TENDL-2023数据集对结果进行了验证,并与实验数据进行了比较。研究验证了TALYS 1.95和EMPIRE 3.2.3在模拟特定能量和温度下特定同位素的核反应时的可靠性和有效性。此外,在伊拉克基尔库克,使用折射望远镜记录了第25太阳周期的太阳黑子数据,证实了当地观测数据与NOAA和Helio4Cast记录的准确性。
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引用次数: 0
Multifunctional applications of alumina (Al2O3) nanofiller-doped PMMA films: evaluation of nanocomposite films for electronic, optoelectronic, and environmental photocatalytic applications 氧化铝(Al2O3)纳米填料掺杂PMMA薄膜的多功能应用:评价纳米复合薄膜在电子、光电和环境光催化方面的应用
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-17 DOI: 10.1007/s12648-025-03736-4
Ahmed T. Mosleh, H. Y. Zahran, I. S. Yahia, Elbadawy A. Kamoun, Mahmoud Abdel-Aty, M. Alfiras, Mohamed Hafez Ahmed, Shawkat Alkhazaleh, M. I. Mohammed, Mai S. A. Hussien

Polymethyl methacrylate (PMMA) nanoparticles (NPs) integrated with alumina (Al2O3) nanocomposite films were prepared using a solution-casting method. XRD, FTIR, SEM, and TEM analyses were used to characterize the obtained composite films. The study investigated the impact of Al2O3 nanoparticles (Al2O3 NPs) on the optical characteristics of the PMMA polymeric matrix using UV–Vis-NIR optical spectroscopy. The fabricated films demonstrated unique light-blocking capabilities within a range of 190–275 nm. Optical energy gaps changed dramatically when Al2O3 nanoparticles were added to polymeric chains of PMMA. The direct optical gap decreased from 4.95 to 4.85 eV, while the indirect optical gap decreased from 4.78 to 4.5 eV. The behavior of the Urbach energy (EU) increases with increasing Al2O3 NP loading. The study demonstrated remarkable optical limiting capabilities using two laser sources with wavelengths of 632.8 nm and 533 nm. The inclusion of Al2O3 NPs resulted in an enhanced dielectric constant, indicating increased polarization of particles within polymeric films at reduced frequencies. As Al2O3 NPs content and frequency increased, AC conductivity also increased. PMMA/Al2O3 composite films demonstrated a photocatalytic degradation efficiency of 96.15% and a reaction rate constant of 0.0284 min−1 in degradation of RhB dye with (1.66 wt.%) alumina content exhibited the highest efficacy under UVA light. ·OH radicals are the reactive species responsible for the degradation of RhB dye. These promising outcomes suggest the potential multifunctional applications of Al2O3/PMMA nanocomposite films, including their use as laser optical limiters and photocatalytic membranes for wastewater treatment, reinforcing their utility in various domains.

Graphical abstract

采用溶液浇铸法制备了聚甲基丙烯酸甲酯(PMMA)纳米颗粒与氧化铝(Al2O3)纳米复合膜。采用XRD、FTIR、SEM、TEM等分析方法对复合膜进行了表征。利用紫外-可见-近红外光谱技术研究了Al2O3纳米颗粒(Al2O3 NPs)对PMMA聚合物基体光学特性的影响。制备的薄膜在190-275 nm范围内表现出独特的光阻挡能力。在PMMA聚合物链中加入Al2O3纳米粒子后,光能隙发生了显著变化。直接光隙从4.95 eV减小到4.85 eV,间接光隙从4.78 eV减小到4.5 eV。随着Al2O3 NP负载的增加,Urbach能量(EU)的行为增加。该研究利用波长分别为632.8 nm和533 nm的两种激光源证明了显著的光限制能力。Al2O3纳米粒子的加入导致了介电常数的增加,表明聚合物薄膜中粒子在降低频率时的极化增加。随着Al2O3 NPs含量和频率的增加,交流电导率也增加。在UVA光催化下,PMMA/Al2O3复合膜对氧化铝含量为(1.66 wt.%)的RhB染料的光催化降解效率为96.15%,反应速率常数为0.0284 min−1。·OH自由基是负责RhB染料降解的活性物质。这些有希望的结果表明,Al2O3/PMMA纳米复合膜具有潜在的多功能应用,包括用作激光光学限制器和光催化膜用于废水处理,增强了它们在各个领域的实用性。图形抽象
{"title":"Multifunctional applications of alumina (Al2O3) nanofiller-doped PMMA films: evaluation of nanocomposite films for electronic, optoelectronic, and environmental photocatalytic applications","authors":"Ahmed T. Mosleh,&nbsp;H. Y. Zahran,&nbsp;I. S. Yahia,&nbsp;Elbadawy A. Kamoun,&nbsp;Mahmoud Abdel-Aty,&nbsp;M. Alfiras,&nbsp;Mohamed Hafez Ahmed,&nbsp;Shawkat Alkhazaleh,&nbsp;M. I. Mohammed,&nbsp;Mai S. A. Hussien","doi":"10.1007/s12648-025-03736-4","DOIUrl":"10.1007/s12648-025-03736-4","url":null,"abstract":"<div><p>Polymethyl methacrylate (PMMA) nanoparticles (NPs) integrated with alumina (Al<sub>2</sub>O<sub>3</sub>) nanocomposite films were prepared using a solution-casting method. XRD, FTIR, SEM, and TEM analyses were used to characterize the obtained composite films. The study investigated the impact of Al<sub>2</sub>O<sub>3</sub> nanoparticles (Al<sub>2</sub>O<sub>3</sub> NPs) on the optical characteristics of the PMMA polymeric matrix using UV–Vis-NIR optical spectroscopy. The fabricated films demonstrated unique light-blocking capabilities within a range of 190–275 nm. Optical energy gaps changed dramatically when Al<sub>2</sub>O<sub>3</sub> nanoparticles were added to polymeric chains of PMMA. The direct optical gap decreased from 4.95 to 4.85 eV, while the indirect optical gap decreased from 4.78 to 4.5 eV. The behavior of the Urbach energy (E<sub>U</sub>) increases with increasing Al<sub>2</sub>O<sub>3</sub> NP loading. The study demonstrated remarkable optical limiting capabilities using two laser sources with wavelengths of 632.8 nm and 533 nm. The inclusion of Al<sub>2</sub>O<sub>3</sub> NPs resulted in an enhanced dielectric constant, indicating increased polarization of particles within polymeric films at reduced frequencies. As Al<sub>2</sub>O<sub>3</sub> NPs content and frequency increased, AC conductivity also increased. PMMA/Al<sub>2</sub>O<sub>3</sub> composite films demonstrated a photocatalytic degradation efficiency of 96.15% and a reaction rate constant of 0.0284 min<sup>−1</sup> in degradation of RhB dye with (1.66 wt.%) alumina content exhibited the highest efficacy under UVA light. <sup><b>·</b></sup>OH radicals are the reactive species responsible for the degradation of RhB dye. These promising outcomes suggest the potential multifunctional applications of Al<sub>2</sub>O<sub>3</sub>/PMMA nanocomposite films, including their use as laser optical limiters and photocatalytic membranes for wastewater treatment, reinforcing their utility in various domains.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":584,"journal":{"name":"Indian Journal of Physics","volume":"99 14","pages":"5515 - 5531"},"PeriodicalIF":1.7,"publicationDate":"2025-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145719234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Structural, electronic, optical, and elastic properties of Ba2XSbO6 (X = Dy, La) double perovskites: a first-principles study for spintronic and optoelectronic applications Ba2XSbO6 (X = Dy, La)双钙钛矿的结构、电子、光学和弹性性质:自旋电子和光电子应用的第一性原理研究
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-15 DOI: 10.1007/s12648-025-03730-w
Hind Albalawi, Amir Ullah, Wafa Mohammed Almalki, Soufyane Belhachi, Nasir Rahman, Mudasser Husain, Amani H. Alfaifi, Khamael M. Abualnaja, Eman Almutib, Vineet Tirth, Ahmed Azzouz-Rached, Abid Ali Khan

In this comprehensive first-principles study, the structural, phonon, electronic, optical, and elastic properties of Ba2XSbO6 (X = Dy, La) double perovskite oxides were systematically investigated using density functional theory (DFT). Both compounds exhibit structural stability in magnetic and non-magnetic phases, as confirmed by the Birch–Murnaghan equation of state. The electronic band structure reveals that Ba2DySbO6 is a spin-polarized half-metal, indicating strong potential for spintronic and magnetic semiconductor applications, while Ba2LaSbO6 is a wide-bandgap direct semiconductor, making it suitable for optoelectronic use. The density of states highlights Dy-f orbital dominance near the Fermi level in Ba2DySbO6, with Ba and Sb contributing to bonding interactions in both materials. Optical analyses show Ba2LaSbO6 possesses excellent dielectric properties (ε1 ≈ 6 eV), high absorption (160 × 104 cm−1 at 9 eV), and notable optical conductivity (6000 Ω−1 cm−1 at 6 eV), making it promising for UV-protective and optoelectronic applications. Mechanically, Ba2LaSbO6 demonstrates higher stiffness (Y = 172.91 GPa, G = 68.35 GPa), while Ba2DySbO6 shows enhanced ductility (B/G = 2.96), suggesting potential for flexible devices. Additionally, Ba2LaSbO6 shows a higher refractive index (~ 3.5) and reflectivity (~ 30% at 5 eV), supporting its suitability for optical coating technologies.

在这项全面的第一性原理研究中,利用密度泛函理论(DFT)系统地研究了Ba2XSbO6 (X = Dy, La)双钙钛矿氧化物的结构、声子、电子、光学和弹性性质。Birch-Murnaghan状态方程证实,这两种化合物在磁性相和非磁性相中都表现出结构稳定性。电子能带结构表明,Ba2DySbO6是一种自旋极化的半金属,具有很强的自旋电子和磁性半导体应用潜力,而Ba2LaSbO6是一种宽带隙的直接半导体,适合光电应用。态密度突出了Ba2DySbO6在费米能级附近的Dy-f轨道优势,Ba和Sb对两种材料的成键相互作用都有贡献。光学分析表明,Ba2LaSbO6具有优异的介电性能(ε1≈6 eV),高吸收率(在9 eV时为160 × 104 cm−1)和显著的光导率(在6 eV时为6000 Ω−1 cm−1),具有良好的防紫外线和光电子应用前景。力学上,Ba2LaSbO6具有更高的刚度(Y = 172.91 GPa, G = 68.35 GPa),而Ba2DySbO6具有增强的延展性(B/G = 2.96),表明柔性器件的潜力。此外,Ba2LaSbO6具有较高的折射率(~ 3.5)和反射率(~ 30%),支持其用于光学涂层技术。
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引用次数: 0
String cosmological model in f(R, T) gravity with the analysis of certain cosmic parameters f(R, T)引力下的弦宇宙学模型及其某些宇宙参数的分析
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-15 DOI: 10.1007/s12648-025-03747-1
Asem Jotin Meitei, Kangujam Priyokumar Singh

In this article, we have investigated a string cosmological model within the context of f(RT) gravity theory in a homogeneous yet anisotropic higher-dimensional (HD) Bianchi Type-III space-time. A cosmic string is considered as the source of the energy-momentum tensor and (f(R,T) = R + 2f(T)). The solutions to the associated field equations were derived by assuming the shear scalar (sigma) to be proportional to the expansion scalar (theta), resulting in (xi = chi ^{n}). Then we determine the best fit ranges of the model parameters using the updated H(z) data, which includes 31 H(z) measurements from cosmic chronometers (CC) and 1048 data points from the Pantheon supernova compilation. Additionally, we have computed and examined various physical and kinematic attributes of the cosmological parameters, including the equation of state(EoS), jerk parameter, snap parameter and evaluated the energy conditions of the model along with its stability criteria. Moreover, we have illustrated the behavior of the cosmological parameters graphically for specific fixed values of the observational constants.

在本文中,我们研究了在均匀但各向异性的高维(HD) Bianchi iii型时空中f(R, T)引力理论背景下的弦宇宙学模型。宇宙弦被认为是能量动量张量和(f(R,T) = R + 2f(T))的来源。假设剪切标量(sigma)与膨胀标量(theta)成正比,推导出相关场方程的解,得到(xi = chi ^{n})。然后,我们使用更新的H(z)数据确定模型参数的最佳拟合范围,这些数据包括来自宇宙天文钟(CC)的31个H(z)测量值和来自万神殿超新星汇编的1048个数据点。此外,我们计算和检验了宇宙学参数的各种物理和运动学属性,包括状态方程(EoS),抽搐参数,snap参数,并评估了模型的能量条件及其稳定性准则。此外,我们还用图形说明了观测常数特定固定值时宇宙学参数的行为。
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引用次数: 0
Critical minima and spin polarization in elastic electron scattering by Na, Mg, Al, Si, P, S, Cl, Ar atoms Na, Mg, Al, Si, P, S, Cl, Ar原子在弹性电子散射中的临界极小值和自旋极化
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-14 DOI: 10.1007/s12648-025-03702-0
V I Kelemen, E Yu Remeta

The energies and angles of critical minima (CM) in differential cross sections (DCSs) of elastic electron scattering by atoms of the sequence from Na to Ar were calculated. The DCSs are characterized by the presence of both the low-angle and high-angle CM: four each for atoms Na, Mg and S; five each for atoms Al, Si and Ar; six for Cl atom and seven for P atom. The dependences of energies from the nucleus charge Z for some CM of these atoms are shown. In a wide range of collision energies, from 0.1 to 500 eV, the energy dependences of the angular positions θmin(E) of the minima, which appear on DCSs, were studied. The energies and angles of the total spin polarization points, the appearance of which is due to CM, were determined. Intervals where the absolute value of the Sherman functions is at least 0.20 (20%) are also determined. The phase shifts which are necessary to obtain the scattering amplitudes, Sherman functions and DCSs for above scattering process were calculated in the relativistic complex optical potential approach.

计算了Na - Ar原子弹性电子散射的微分截面临界极小值的能量和角度。dcs的特点是同时存在低角CM和高角CM: Na、Mg和S原子各有四个CM;Al、Si和Ar原子各5个;Cl原子有6个,P原子有7个。给出了这些原子中某些CM的原子核电荷Z对能量的依赖性。在0.1 ~ 500 eV的较宽碰撞能量范围内,研究了dcs上出现的极小值角位置θmin(E)与能量的关系。确定了总自旋极化点的能量和角度,其出现是由于CM。还确定了Sherman函数的绝对值至少为0.20(20%)的区间。用相对论复光势法计算了上述散射过程的散射幅值、Sherman函数和dcs所需的相移。
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引用次数: 0
Rare earth and transition metals (Gd–Ni) codoped CeO2 nanopowders: synthesis, structural, optical and magnetic properties 稀土和过渡金属(Gd-Ni)共掺杂CeO2纳米粉体:合成、结构、光学和磁性能
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-14 DOI: 10.1007/s12648-025-03748-0
G. Chinna Venkata Subbaiah, Nasina Madhusudhana Rao, Nakka Praveenkumar, Y. P. Venkata Subbaiah, Anju Babu, S. Harinath Babu

In this research work, the solid-state reaction method was used to synthesize (Gd, Ni) doped cerium oxide Ce(2-(x+y)) GdxNiyO2 powder samples. The Characteristics of annealed sample powders and the effect of annealing on these properties were investigated. XRD confirmed the cubic structure. Due to the Gd–Ni content, the crystallite size varied from 38.95 to 25.71 nm, while the lattice parameters improved from 5.431 to 5.501 Ǻ. Surface morphology (SEM) was almost spherical, and particle diameter grew with Gd–Ni concentration. Elemental studies (EDAX) confirmed that O, Ce, Gd, and Ni achieve the desired atomic ratio. According to the optical investigations, the optical band gap of the powders increases from 2.712 to 3.150 eV. The photoluminescence (PL) analysis of pure and Ce(2-(x+y) GdxNiyO2 nanopowders at excitation wavelengths of 407 nm displayed indigo, green, orange, and red emission in the 425–800 nm range. From the Vibrating Sample Magnetometer (VSM) studies, the magnetic characteristics revealed for nanopowder samples present paramagnetic properties. The magnetic moment of pure and Gd–Ni doped samples varies from 0.0047 to 0.0635 emu/g, with a coercive field ranging from 16.34 to 2.94 Oe. The outcome observed is analyzed and deliberated upon in this study.

本研究采用固相反应法制备了(Gd, Ni)掺杂氧化铈Ce(2-(x+y)) GdxNiyO2粉末样品。研究了退火后样品粉末的特性及退火对其性能的影响。XRD证实了其立方结构。由于Gd-Ni含量的增加,晶粒尺寸从38.95 nm变化到25.71 nm,晶格参数从5.431提高到5.501 Ǻ。表面形貌(SEM)接近球形,颗粒直径随Gd-Ni浓度的增大而增大。元素研究(EDAX)证实,O、Ce、Gd和Ni达到了期望的原子比。光学研究表明,粉末的光学带隙由2.712 eV增大到3.150 eV。纯和Ce(2-(x+y) GdxNiyO2纳米粉末在407 nm激发波长下的光致发光(PL)分析显示425 ~ 800 nm范围内的靛蓝、绿色、橙色和红色发光。通过振动样品磁强计(VSM)的研究,纳米粉末样品的磁性特征显示出顺磁性。纯样品和掺杂Gd-Ni样品的磁矩变化范围为0.0047 ~ 0.0635 emu/g,矫顽力场变化范围为16.34 ~ 2.94 Oe。本研究对观察到的结果进行了分析和讨论。
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引用次数: 0
Study of depolymerized region of silicate network and diffusion mechanism in sodium silicate glass: molecular dynamics simulation 硅酸钠玻璃中硅酸盐网络解聚区及扩散机理研究:分子动力学模拟
IF 1.7 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2025-08-13 DOI: 10.1007/s12648-025-03753-3
Lien T. Pham, Thao T. Nguyen, Yen V. Nguyen, Hung K. Pham

Molecular dynamics simulations were conducted to investigate diffusion in sodium silicate glasses at temperatures of 973, 1173, and 1373 K, with a focus on Na+ transport through simplexes. The result shows that the simplexes completely cover the depolymerized region of the silicate network and exhibit broad distributions in radius and number of bridging oxygens (nBO = 0, 1, 2, 3, and 4). Sodium ions are found to preferentially occupy and migrate through large simplexes (or simplexes with low nBO), which facilitates very fast sodium diffusivity compared to Si and O. We have established an expression for sodium diffusion constant based on the mean square displacement of sodium per simplex and the average time spent by Na on simplex (tS). The analysis reveals that the changes in sodium diffusivity with temperature or SiO2 content are primarily attributed to varying tS.

在973、1173和1373 K的温度下,通过分子动力学模拟研究了钠离子在硅酸钠玻璃中的扩散,重点研究了Na+在单晶体中的输运。结果表明,单链物完全覆盖了硅酸盐网络的解聚区,桥接氧的半径和数量分布广泛(nBO = 0、1、2、3和4)。研究发现,钠离子优先占据和迁移大单晶(或低nBO单晶),与Si和o相比,这使得钠的扩散速度非常快。我们建立了一个基于每单晶钠的均方位移和Na在单晶上花费的平均时间(tS)的钠扩散常数表达式。分析表明,钠扩散系数随温度或SiO2含量的变化主要是由tS的变化引起的。
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Indian Journal of Physics
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