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Gas diffusion coefficients in graphene oxide foils vs. atomic and molecular weight 氧化石墨烯箔中的气体扩散系数与原子和分子量的关系
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-24 DOI: 10.1007/s12034-025-03496-1
Lorenzo Torrisi, Mariapompea Cutroneo, Alfio Torrisi

Graphene oxide (GO), as a 2D membrane, exhibits outstanding molecular sieving properties for gas separation. The gas permeation mechanism in GO sheets is quite different from that of traditional polymer membranes due to their multilayer nature. It is still a challenge to directly and accurately measure gas diffusion coefficients in ultrathin multilayer membranes. In this work, we applied a well-proven experimental method to determine the diffusivities for H2, He, CH4, N2, O2, Ar and CO2. Unlike polymer membranes, the diffusivity for all gases in 2D membranes depends exponentially on the path length and diffusing time. This study is important for both characterizing and standardizing the gas transport properties of thin GO sheets, designing novel membranes based on carbon materials, and for gas mixture separation or toxic gas removal processes. Some applications of the present investigation are discussed.

Graphical abstract

氧化石墨烯(GO)作为一种二维膜,在气体分离中表现出优异的分子筛分性能。由于氧化石墨烯薄膜的多层性质,其气体渗透机理与传统聚合物膜有很大的不同。如何直接准确地测量超薄多层膜中的气体扩散系数仍然是一个挑战。在这项工作中,我们采用了一种经过验证的实验方法来确定H2, He, CH4, N2, O2, Ar和CO2的扩散系数。与聚合物膜不同,二维膜中所有气体的扩散率取决于路径长度和扩散时间。这项研究对于表征和标准化氧化石墨烯薄片的气体传输特性,设计基于碳材料的新型膜,以及气体混合物分离或有毒气体去除工艺都具有重要意义。讨论了本研究的一些应用。图形抽象
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引用次数: 0
Effect of holmium doping on structural, optical, dielectric and magnetic properties of cobalt ferrite 钬掺杂对钴铁氧体结构、光学、介电和磁性能的影响
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-20 DOI: 10.1007/s12034-025-03507-1
G Sharada, N Pavan Kumar, G Shwetha, G Thirupathi, P Sowjanya, D Sreenivasu

In the present work, solid-state reaction is used to disperse the holmium in cobalt ferrite (Co-ferrite) matrix at the Fe-site (CoFe2–xHoxO4) and reported structural, optical, magnetic and dielectric properties with a 0.005 increase of Ho-content from x = 0 to 0.02. The spinel structure is retained for all compounds with Ho-doping. The composition x = 0.005 showed different behaviour, which is assumed to be structural anisotropy. The optical and dielectric behaviour is supported by structural properties due to similar variation for the 0.005 sample and the correlations are reported. The small change in magnetization is supposed as the Ho-substitution at the octahedral site of the spinel structure and the size effects. The Ho-content in Co-ferrite increases the functionality of the material to be applicable in magnetic, optical and electrical devices.

在本工作中,采用固相反应将钬分散到钴铁氧体(Co-ferrite)基体的fe位点(CoFe2-xHoxO4),并报道了其结构、光学、磁性和介电性能,ho含量从x = 0增加到0.02,增加了0.005。所有含ho的化合物均保留尖晶石结构。组分x = 0.005表现出不同的行为,假设其为结构各向异性。由于0.005样品的类似变化,结构性质支持光学和介电行为,并报道了相关关系。磁化强度的微小变化被认为是尖晶石结构八面体位置的ho取代和尺寸效应。co铁氧体中的ho含量增加了材料的功能,适用于磁性,光学和电气器件。
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引用次数: 0
Influence of electrochromic glass window on light and heat environment and comprehensive energy consumption 电致变色玻璃窗对光、热环境及综合能耗的影响
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-20 DOI: 10.1007/s12034-025-03503-5
Yang Rui, Du Chuanmei, Wang Jun

In order to reduce the energy consumption of residential buildings, a comparison of the energy-saving effect between electrochromic (EC) glass, ordinary glass and low-radiation-coated glass (low-E glass) is carried out. An architectural model is established by a software called ‘Ecotect’ in this study. Taking residential buildings in the Jinan area of Shandong province as an example, the energy-saving effect of the three different windows is compared on indoor light and heat environment and comprehensive energy consumption. We have used EC as the test group. It is noted that the duration of indoor annual high and low temperatures is reduced by 61 and 50 h, the duration of annual thermal comfort is increased by 50 h, the average lighting coefficient is increased by 2.03%, and the annual comprehensive energy consumption is reduced by 593.581 kW h−1 when ordinary glass windows are used. What’s more, the duration of indoor annual high and low temperatures is reduced by 20 and 28 h, the duration of annual thermal comfort is increased by 23 h, the average lighting coefficient is increased by 0.81%, and the annual comprehensive energy consumption is reduced by 182.311 kW h−1 when low-E is used. The energy-saving effect of the EC is the best. It is shown that EC can adjust the indoor temperature, increase the indoor thermal comfort time, improve the indoor lighting situation and reduce the comprehensive energy consumption of the building, providing a reference value for the photothermal analysis and energy consumption analysis of residential buildings in the Shandong region.

为了降低住宅建筑的能耗,对电致变色玻璃(EC)、普通玻璃和低辐射镀膜玻璃(low-E玻璃)的节能效果进行了比较。本研究采用“Ecotect”软件建立建筑模型。以山东济南地区住宅建筑为例,比较了三种不同窗户对室内光热环境和综合能耗的节能效果。我们使用EC作为实验组。结果表明,采用普通玻璃窗时,室内年高低温持续时间分别减少61和50 h,年热舒适持续时间增加50 h,平均照明系数提高2.03%,年综合能耗减少593.581 kW h−1。采用low- e时,室内年高低温持续时间分别减少20和28 h,年热舒适持续时间增加23 h,平均照明系数提高0.81%,年综合能耗减少182.311 kW h−1。EC的节能效果最好。结果表明,EC可调节室内温度,增加室内热舒适时间,改善室内采光状况,降低建筑综合能耗,为山东地区住宅建筑光热分析和能耗分析提供参考价值。
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引用次数: 0
Magnetic and structural behaviour of Ni3Fe/NiFe2O4/ZnFe2O4 nanocomposites synthesized via mechanical alloying 机械合金化制备Ni3Fe/NiFe2O4/ZnFe2O4纳米复合材料的磁性和结构行为
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-18 DOI: 10.1007/s12034-025-03501-7
Abderrahmane Younes, Rachid Amraoui, Hichem Amar, Abderahim Abada, Amar Manseri

Ni3Fe/ZnFe2O4/NiFe2O4 nanocomposites were synthesized via high-energy mechanical milling to explore the influence of milling duration on their structural and magnetic properties. A comprehensive characterization was conducted using X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy-dispersive X-ray spectroscopy (EDS), and vibrating sample magnetometry. XRD analysis confirmed the formation of Ni3Fe, ZnFe2O4 and NiFe2O4 phases with a body-centred cubic (bcc) and spinel crystal structure, evolving with increased milling time. Crystallite size decreased from 42.82 nm (1 h) to 16.98 nm (30 h), while lattice strain increased from 0.279 to 0.784%, indicating structural refinement and defect accumulation. SEM and EDS analyses revealed morphological homogenization and elemental distribution consistent with the formation of nanocomposites. Magnetic measurements revealed a strong dependence on milling time. Saturation magnetization (Ms) reached a maximum of 59.7 emu g–1 after 1 h of milling and decreased to 30.96 emu g–1 at 30 h due to particle size reduction, spin disorder and phase evolution. In contrast, coercivity (Hc), remanent magnetization (Mr) and squareness ratio (Mr/Ms) increased with milling time, reflecting enhanced magnetic anisotropy and domain wall pinning. These findings demonstrate the critical role of mechanical processing in tuning the structural and magnetic behaviour of Ni3Fe-based nanocomposites, making them promising candidates for applications in electromagnetic devices, magnetic sensors and soft magnetic components.

采用高能机械铣削法制备了Ni3Fe/ZnFe2O4/NiFe2O4纳米复合材料,探讨了铣削时间对其结构和磁性能的影响。采用x射线衍射(XRD)、扫描电子显微镜(SEM)和能量色散x射线能谱(EDS)、振动样品磁强计等方法对样品进行了全面表征。XRD分析证实,随着磨矿时间的延长,Ni3Fe、ZnFe2O4和NiFe2O4相具有体心立方(bcc)和尖晶石晶体结构。晶粒尺寸从42.82 nm (1 h)减小到16.98 nm (30 h),晶格应变从0.279增加到0.784%,表明结构细化和缺陷积累。SEM和EDS分析表明,纳米复合材料的形态均匀化和元素分布与纳米复合材料的形成一致。磁测量结果表明,铣削时间对其有很强的依赖性。饱和磁化强度(Ms)在磨矿1 h后达到最大值59.7 emu g-1,在磨矿30 h时,由于粒度减小、自旋无序和相演化的影响,Ms降至30.96 emu g-1。相反,矫顽力(Hc)、剩余磁化强度(Mr)和方度比(Mr/Ms)随铣削时间的增加而增加,反映了磁各向异性和畴壁钉钉的增强。这些发现证明了机械加工在调整ni3fe基纳米复合材料的结构和磁性行为方面的关键作用,使其成为电磁器件、磁传感器和软磁元件的有希望的候选材料。
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引用次数: 0
A computational method to obtain second-order pressure derivative of bulk modulus for nanomaterials 纳米材料体积模量二阶压力导数的计算方法
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-18 DOI: 10.1007/s12034-025-03504-4
Rohit Gupta, Mohit Gupta

The main aim of this study is to develop a new approach for analysis of second-order pressure derivative of bulk modulus (text B^{primeprime}_{0}) by utilizing the values of first-order pressure derivative of bulk modulus B0 and zero order pressure derivative of bulk modulus B0. The study of (text B^{primeprime}_{0}) is useful in analysing second-order pressure derivative of bulk modulus EOS, and it is found after applying Tait EOS and Gupta and Gupta (equation of state) EOS. The novelty of this work lies in the analytical expression presented as equation (5), which enables direct estimation of (text B^{primeprime}_{0}) without requiring high-order fitting or complex datasets. The pressure dependent elastic behaviour of nanomaterials also depends on the variation of (V/V0). The obtained data are used in the numerical simulation of the high pressure compression behaviour of nanomaterials, and are compared with the available experimental data and other equations of states. Moreover, nanomaterials viz., carbon nanotube (individual), Fe-filled MWCNT, Zr0.1Ti0.9O2 and α-Fe (filled nanotube) are used to verify this model and the method demonstrates strong agreement with experimental data, confirming its applicability.

本研究的主要目的是利用体积模量B0的一阶压力导数值和体积模量B0的零阶压力导数值,建立一种分析体积模量二阶压力导数(text B^{primeprime}_{0})的新方法。(text B^{primeprime}_{0})的研究有助于分析体模量EOS的二阶压力导数,并在应用Tait EOS和Gupta和Gupta(状态方程)EOS后得到。这项工作的新颖之处在于如式(5)所示的解析表达式,它可以直接估计(text B^{primeprime}_{0}),而不需要高阶拟合或复杂的数据集。纳米材料的压力依赖性弹性行为也取决于(V/V0)的变化。将所得数据用于纳米材料高压压缩行为的数值模拟,并与已有的实验数据和其他状态方程进行了比较。利用碳纳米管(单个)、fe填充MWCNT、Zr0.1Ti0.9O2和α-Fe(填充纳米管)等纳米材料对模型进行验证,结果表明该方法与实验数据吻合较好,证实了该方法的适用性。
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引用次数: 0
An effective strategy for synthesis and magnetism property of nickel ferrite NiFe2O4 catalyst by a novel two-step oxidation roasting technology 采用新型两步氧化焙烧技术制备镍铁氧体NiFe2O4催化剂及其磁性能
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-17 DOI: 10.1007/s12034-025-03488-1
Ruiyang Li, Wei Tang, Chenghong Liu, Zhijun He, Lihua Gao

A low-cost and efficient method should be developed to synthesize the stable nickel ferrites NiFe2O4 with the inverse spinel crystal structure, which is beneficial for improving product performance and broadening product application prospects. In the primary oxidation roasting process, nickel ferrite NiFe2O4 with a magnetization saturation (Ms) of 31.96 emu g–1 and a coercive force (Hc) of 91.96 Oe was synthesized in an air atmosphere. In the secondary oxidation roasting technology, the synthesized NiFe2O4 with a Ms of 40.93 emu g–1 and a Hc of 149.4 Oe had a BET surface area of 10.58 m2 g–1. The formation mechanism of nickel ferrites could be categorized in the synthesis process of NiFe2O4. The nickel ferrite NiFe2O4 was classified as an inverse spinel crustal structure. The secondary oxidation roasting process could facilitate the transformation from disordered to ordered structure and normal spinel to inverse spinel in the crystal structure of nickel ferrite NiFe2O4.

开发一种低成本、高效的方法合成具有反尖晶石晶体结构的稳定镍铁氧体NiFe2O4,有利于提高产品性能,拓宽产品应用前景。通过一次氧化焙烧工艺,在空气气氛中合成了磁化饱和度为31.96 emu g-1、矫顽力为91.96 Oe的镍铁氧体NiFe2O4。在二次氧化焙烧工艺中,合成了Ms为40.93 emu g-1, Hc为149.4 Oe的NiFe2O4, BET表面积为10.58 m2 g-1。镍铁氧体的形成机理可归纳为NiFe2O4合成过程。镍铁素体NiFe2O4属于逆尖晶石地壳结构。二次氧化焙烧工艺有利于镍铁素体NiFe2O4晶体结构由无序向有序、正尖晶石向逆尖晶石转变。
{"title":"An effective strategy for synthesis and magnetism property of nickel ferrite NiFe2O4 catalyst by a novel two-step oxidation roasting technology","authors":"Ruiyang Li,&nbsp;Wei Tang,&nbsp;Chenghong Liu,&nbsp;Zhijun He,&nbsp;Lihua Gao","doi":"10.1007/s12034-025-03488-1","DOIUrl":"10.1007/s12034-025-03488-1","url":null,"abstract":"<div><p>A low-cost and efficient method should be developed to synthesize the stable nickel ferrites NiFe<sub>2</sub>O<sub>4</sub> with the inverse spinel crystal structure, which is beneficial for improving product performance and broadening product application prospects. In the primary oxidation roasting process, nickel ferrite NiFe<sub>2</sub>O<sub>4</sub> with a magnetization saturation (<i>M</i><sub>s</sub>) of 31.96 emu g<sup>–1</sup> and a coercive force (<i>H</i><sub>c</sub>) of 91.96 Oe was synthesized in an air atmosphere. In the secondary oxidation roasting technology, the synthesized NiFe<sub>2</sub>O<sub>4</sub> with a <i>M</i><sub>s</sub> of 40.93 emu g<sup>–1</sup> and a <i>H</i><sub>c</sub> of 149.4 Oe had a BET surface area of 10.58 m<sup>2</sup> g<sup>–1</sup>. The formation mechanism of nickel ferrites could be categorized in the synthesis process of NiFe<sub>2</sub>O<sub>4</sub>. The nickel ferrite NiFe<sub>2</sub>O<sub>4</sub> was classified as an inverse spinel crustal structure. The secondary oxidation roasting process could facilitate the transformation from disordered to ordered structure and normal spinel to inverse spinel in the crystal structure of nickel ferrite NiFe<sub>2</sub>O<sub>4</sub>.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 4","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145561286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design and verification of the near-field thermal radiation and thermal sensing of a dual-mode gradient metamaterial 双模梯度超材料近场热辐射与热传感的设计与验证
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-17 DOI: 10.1007/s12034-025-03491-6
Min Zhong

In this paper, we design a gradient metamaterial with a double resonance mode and measure the near-field radiative heat transfer (NFRHT) properties in 5–40 THz. The metamaterial sample achieves two NFRHT peaks based on the surface plasmon polarization (SPP) and the local surface plasmons (LSP) modes. The amplitudes and resonance positions of these NFRHT peaks are modulated by changing the gradient nanoparticles. We propose a sensing scheme based on this gradient metamaterial samples to reveal the thermal characteristics in the fabric field. The measured results verify the feasibility for expanding the applications of the metamaterials and developing new photoelectric devices.

本文设计了一种具有双共振模式的梯度超材料,并测量了其在5-40太赫兹的近场辐射传热特性。基于表面等离子体偏振(SPP)和局部表面等离子体(LSP)模式,该超材料样品获得了两个NFRHT峰。这些NFRHT峰的振幅和共振位置可以通过改变梯度纳米粒子来调节。我们提出了一种基于这种梯度超材料样品的传感方案来揭示织物领域的热特性。实验结果验证了该材料在拓展其应用领域和开发新型光电器件方面的可行性。
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引用次数: 0
Enhanced fuel efficiency by frictional drag reduction of a model boat coated with superhydrophobic additives comprising nickel stearate and AlNiCo nanoparticles 通过涂覆由硬脂酸镍和镍镍纳米颗粒组成的超疏水添加剂的模型船的摩擦阻力减少,提高了燃油效率
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-12 DOI: 10.1007/s12034-025-03505-3
Kadarkaraithangam Jeyasubramanian, Silambu Selvan Parani Bramma Nayagi, Baskaran Thangagiri, Gnanadhas Sobhin Hikku

Surface frictional drag developed by marine vessels utilizes a considerable percentage of fuel for propulsion. Superhydrophobic (SH) surface normally traps a layer of air at the interface and significantly reduces the surface frictional drag. Herein, the efficacy of the SH coating towards the surface drag reduction of the sailing boat is recognized by conducting a facile experiment where the bottom of the model boat is coated with SH additives. AlNiCo nanoparticles and nickel stearate prepared by ball-milling and co-precipitation methods, respectively, are drop-casted layer by layer over the surface of the model boat to impart SH. The fuel efficiency of the SH boat is improved by 51.49% substantiating the reduction in surface drag of the vessel. Further, the trapped air provides extra buoyancy force, enhancing the load-bearing capability of the SH boat by 5.77%.

船舶表面摩擦阻力利用相当大比例的燃料来推进。超疏水(SH)表面通常在界面处捕获一层空气,显著减少表面摩擦阻力。在此,通过进行一个简单的实验,在模型船的底部涂上SH添加剂,可以识别SH涂层对帆船表面阻力减少的功效。采用球磨法和共沉淀法分别制备了AlNiCo纳米颗粒和硬脂酸镍,在模型船的表面一层一层地浇铸,以增加SH。SH船的燃油效率提高了51.49%,证实了船舶表面阻力的减少。此外,被困空气提供了额外的浮力,使SH艇的承载能力提高了5.77%。
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引用次数: 0
Investigation of hexagonal and orthorhombic TbMnO3, DyMnO3, HoMnO3 and ErMnO3 elastic constants and other mechanical properties by DFT calculations 用DFT计算研究了六方和正交方TbMnO3、DyMnO3、HoMnO3和ErMnO3的弹性常数和其他力学性能
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-10 DOI: 10.1007/s12034-025-03478-3
JOËL MARTIAL BALKOULGA, ANTOINE BERE, VIWANOU HOUNKPATI, JUN CHEN, PIERRE RUTERANA

The multiferroic RMnO3 (R= Rare earth) are extensively investigated because of their critically important physical properties, as well as their potential applications in spintronics. Due to their magnetocaloric properties, they are also adequate for magnetic refrigeration in the low temperature regime. Most importantly, as refrigerants, they provide an electrical insulation combined with high chemical and mechanical stability. Such critical properties at the basis of the applications mainly depend on the local structure and chemistry. Therefore, the mechanical properties of manganite perovskites RMnO3 (R=Tb, Dy, Ho and Er) have been studied by atomic simulation using the density-functional theory (DFT) as interatomic potential implemented in the Quantum Espresso code. For each perovskite RMnO3, the hexagonal (h-RMO) and orthorhombic (o-RMO) crystal structures have been considered, and the bulk modulus (B), the elastic constants (Cij), the shear’s modulus (G), Young’s modulus (E), the Poisson’s ratio (ν), the Pugh’s ratio (B/G), the universal anisotropy index (AU), and the Debye temperature (θD), have been calculated. As a result, a relation between the plastic behaviour and the crystal structures has been established. The perovskites RMnO3 tend to be brittle in the hexagonal phase (1.35 ≤ B/G ≤ 1.39) and ductile in the orthorhombic phase (1.85 ≤ B/G ≤ 2.00). The high values of the Young’s modulus, 281 GPa ≤ E ≤ 300 GPa for h-RMO and 237 GPa ≤ E ≤ 251 GPa for o-RMO, indicate that the investigated systems are solid materials. The values of the Poisson’s ratio found between 0.21 and 0.28 reflect their ionic character. The values of the universal anisotropy index, 0.47 ≤ AU ≤ 0.74 for h-RMO and 0.09 ≤ AU ≤ 0.15 for o-RMO, indicate that their mechanical anisotropy is higher for h-RMO than o-RMO, and the elastic anisotropy is better for o-RMO than h-RMO.

多铁性RMnO3 (R= Rare earth)由于其重要的物理性质以及在自旋电子学中的潜在应用而受到广泛的研究。由于它们的磁热特性,它们也适用于低温下的磁制冷。最重要的是,作为制冷剂,它们提供了电气绝缘,并具有很高的化学和机械稳定性。这些关键性质在应用的基础上主要取决于其局部结构和化学性质。因此,利用密度泛函理论(DFT)作为量子浓缩代码中实现的原子间势,通过原子模拟研究了锰钙钛矿RMnO3 (R=Tb, Dy, Ho和Er)的力学性能。对每一种钙钛矿RMnO3,分别考虑了六方(h-RMO)和正交(o-RMO)晶体结构,计算了体积模量(B)、弹性常数(Cij)、剪切模量(G)、杨氏模量(E)、泊松比(ν)、皮格比(B/G)、通用各向异性指数(AU)和德拜温度(θD)。结果表明,塑性性能与晶体结构之间存在一定的关系。钙钛矿RMnO3在六方相呈脆性(1.35≤B/G≤1.39),在正交晶相呈延展性(1.85≤B/G≤2.00)。h-RMO的杨氏模量为281 GPa≤E≤300 GPa, o-RMO的杨氏模量为237 GPa≤E≤251 GPa,表明所研究的体系是固体材料。泊松比在0.21和0.28之间的值反映了它们的离子特性。通用各向异性指数(h-RMO为0.47≤AU≤0.74,o-RMO为0.09≤AU≤0.15)表明,h-RMO的力学各向异性高于o-RMO, o-RMO的弹性各向异性优于h-RMO。
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引用次数: 0
Hydrogen atom dynamics in double-well hydrogen bond potentials: a case study of O–H...O bonds of potassium dihydrogen phosphate, tris-potassium hydrogen bisulphate and urea–phosphoric acid crystals 双阱氢键势中的氢原子动力学:以O-H…磷酸二氢钾、硫酸氢三钾和磷酸脲晶体的O键
IF 2.1 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2025-11-10 DOI: 10.1007/s12034-025-03492-5
Rajul Ranjan Choudhury, R Chitra

H atoms in strong O–H...O hydrogen bonds having double-well potential energy contours exhibit interesting dynamic behaviour that depends primarily on the shape of the double-well potential. Effective barrier height and asymmetry between the two wells of the potential are two important criteria determining the shape of double-well potential. The Diabatic state model for hydrogen bonds is utilized here to generate the double-well hydrogen bond potential for the O–H...O hydrogen bonds of some of the well-studied hydrogen-bonded crystalline solids, namely potassium dihydrogen phosphate (KDP), tris-potassium hydrogen bisulphate (TKHS) and urea phosphoric acid (UPA). Change in crystal temperature affects the H atom dynamics uniquely in each of these chosen examples, KDP undergoes a structural phase transition at 122 K with freezing of H atom disorder in its O–H...O bonds, whereas TKHS having O–H...O bonds very similar to that in KDP exhibits no structural phase transition, and H atom disorder in TKHS continues even at very low temperatures up to 5 K, while H atom in O–H...O bonds of UPA exhibits temperature-induced mobile proton behaviour. We attempt here to understand the unique H atom dynamics in each of these crystals on the basis of temperature-induced changes in the shapes of their double-well O–H...O hydrogen bond potentials.

强O-H中的氢原子…具有双阱势能轮廓的氢键表现出有趣的动力学行为,这主要取决于双阱势的形状。有效势垒高度和两井间电位的不对称性是决定双井电位形态的两个重要标准。本文利用氢键的非绝热态模型,计算了O-H…一些氢键结晶固体的O氢键,即磷酸二氢钾(KDP),三氢二硫酸氢钾(TKHS)和尿素磷酸(UPA)。在这些例子中,晶体温度的变化对H原子动力学的影响是独特的。KDP在122k时发生了结构相变,H原子在其O-H结构中无序冻结。O键,而TKHS有O - h键。与KDP非常相似的O键没有表现出结构相变,TKHS中的H原子在5 K以下的极低温度下仍继续无序,而O - H中的H原子…UPA的O键表现出温度诱导的质子移动行为。在这里,我们试图根据温度引起的双阱O-H结构形状的变化来理解每种晶体中独特的氢原子动力学。氢键电位。
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引用次数: 0
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