electrical conductivity

电导率
  • 文章类型: Journal Article
    土壤盐渍化是一个逐渐退化的过程,从一个小问题开始,如果不采取控制措施,它会导致巨大的经济损失。它逐渐改变了土壤环境,最终对原本不适应盐分条件的植物和生物产生负面影响。土壤盐渍化源于多种来源,例如长期使用农用化学品的副作用,盐碱母岩,土壤被盐水周期性淹没,等。在非洲,土壤盐渍化没有得到充分记录,特别是在农田中。这项研究的目的是确定非洲农田盐渍化的趋势及其与长期土地利用实践的关系如何影响土壤环境。该研究使用测量的电导率(EC)分析了1965年至2020年之间的土壤盐渍化,具有环境协变量的空间建模,以及关于农田扩张和矿物肥料施用的国家统计数据,除草剂,和杀虫剂。结果表明,由于气候和土地使用驱动因素,非洲的欧共体趋势正在增加。EC的增长趋势,这证明了盐碱化,在3100万公顷的表土和1800万公顷的底土中发现。在干旱和半干旱地区,约有200万公顷的农田被盐碱化,而>2500万公顷的农田面临盐碱化的风险。该研究还发现了半干旱农田盐渍化与农用化学品使用和农田面积趋势之间的统计关系。半干旱农田盐渍化与农田扩张和氮肥施用趋势呈显著正相关(p<0.001)。研究发现,施用矿物氮肥的趋势可以使半干旱农田盐渍化的几率增加一倍,而农田扩张可以使半干旱农田盐渍化的几率增加10%以上。这些发现为未来关于可持续土地利用实践的工作提供了突破性的基线信息,这些实践可以控制非洲的农田土壤盐渍化。
    Soil salinization is a gradual degradation process that begins as a minor problem and grows to become a significant economic loss if no control action is taken. It progressively alters the soil environment which eventually negatively affects plants and organism that were not originally adapted for saline conditions. Soil salinization arises from diverse sources such as side-effects of long-term use of agro-chemicals, saline parent rocks, periodic inundation of soil with saline water, etc. In Africa, soil salinization has not been adequately documented particularly in the croplands. The objective of this study was to identify trends of cropland salinization in Africa and how its relationship with long-term land use practices affected the soil environment. The study analysed soil salinization between 1965 and 2020 using measured electrical conductivity (EC), spatial modelling with environmental covariates, and national statistics on cropland expansion and application of mineral fertilizers, herbicides, and pesticides. The results showed increasing trends of EC in Africa due to climatic and land use drivers. Increasing trends of EC, which evidenced salinization, was found in 31 million hectares of topsoils and 18 million hectares of subsoils. About 2 million hectares of croplands were depicted with salinization and >25 million hectares at the risk of salinization in the arid and semi-arid areas. The study also found statistical relationships between semi-arid cropland salinization and trends of agro-chemical use and cropland sizes. There were significant (p < 0.001) positive correlations between semi-arid cropland salinization and trends of cropland expansion and applied nitrogenous fertilizers. It found that increasing trend of applied mineral nitrogenous fertilizers could double the odds of salinization in semi-arid croplands while cropland expansion could increase the odds of semi-arid cropland salinization by >10 %. These findings present ground-breaking baseline information for future works on sustainable land-use practices that can control cropland soil salinization in Africa.
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  • 文章类型: Journal Article
    复杂流体中的电子传输,生物学软物质是氧化还原反应到电化学储能过程中的一个有价值的特征。这些方法通常采用导体-绝缘体复合材料,其中电子传输性能从根本上与导电相的微观结构和动力学有关。虽然微观结构和动力学被公认为是电性能的关键决定因素,其效果的统一描述尚未确定,尤其是在流动条件下。在这项工作中,测量导电胶体悬浮液的电导率和剪切粘度,通过利用流动诱导动力学对电子传输的影响的最新量化和电性质之间建立的良好关系来建立统一的描述。微观结构,和流动。这些模型悬浮液由分散在不同粘度和介电常数的流体中的导电炭黑(CB)颗粒组成。在一个稳定的,特征良好的剪切速率方案,其中所有悬浮液都经历自相似的团聚体破裂,观察到电导率和剪切速率之间的竞争关系。为了说明可变团聚体尺寸的作用,使用无量纲流体梅森数识别等效微观结构状态,[公式:见正文],这样可以隔离动力学对流动诱导的电子传输速率的作用。在等效的微观结构状态下,发现剪切增强的粒子-粒子碰撞主导了电子传输速率。这项工作使有关CB悬浮液的剪切相关电性能的文献中看似矛盾的实验观察合理化,并且可以扩展到其他流动的复合系统。
    Electron transport in complex fluids, biology, and soft matter is a valuable characteristic in processes ranging from redox reactions to electrochemical energy storage. These processes often employ conductor-insulator composites in which electron transport properties are fundamentally linked to the microstructure and dynamics of the conductive phase. While microstructure and dynamics are well recognized as key determinants of the electrical properties, a unified description of their effect has yet to be determined, especially under flowing conditions. In this work, the conductivity and shear viscosity are measured for conductive colloidal suspensions to build a unified description by exploiting both recent quantification of the effect of flow-induced dynamics on electron transport and well-established relationships between electrical properties, microstructure, and flow. These model suspensions consist of conductive carbon black (CB) particles dispersed in fluids of varying viscosities and dielectric constants. In a stable, well-characterized shear rate regime where all suspensions undergo self-similar agglomerate breakup, competing relationships between conductivity and shear rate were observed. To account for the role of variable agglomerate size, equivalent microstructural states were identified using a dimensionless fluid Mason number, [Formula: see text], which allowed for isolation of the role of dynamics on the flow-induced electron transport rate. At equivalent microstructural states, shear-enhanced particle-particle collisions are found to dominate the electron transport rate. This work rationalizes seemingly contradictory experimental observations in literature concerning the shear-dependent electrical properties of CB suspensions and can be extended to other flowing composite systems.
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  • 文章类型: Journal Article
    已经进行了激光诱导石墨等离子体的离子注入以进行表面改性,光学,CR-39的电气和结构性能。KrF准分子激光器(248nm,18ns,120mJ),在2.5×108Wcm-2的辐照度下用于生产石墨等离子体。通过汤姆森抛物线技术估算石墨离子的能量和注量。在存在强度为90mT的磁场的情况下,将靶注入710KeV石墨离子的能量,其四个注量范围为26×1012至92×1015离子/cm2。数字光学分析揭示了在辐照的聚合物表面上形成排列良好的树枝状和岛状结构。共聚焦显微镜研究说明了各种离子通量的纳米/微米尺寸的陨石坑和小丘的生长。从拉曼分析证实了键的解离以及新键的形成。UV-Vis光谱分析表明,对于92×1015离子的最大激光能量密度,CR-39可见区域的透光率值从90%急剧下降到68%。cm-2.对于石墨离子的最低注量值,从10-9到10-7Scm-1实现了电导率的显着改善。SRIM软件用于测量710Kev石墨离子的停止功率或线性能量转移(LTE),是关于,55.53eV/,在CR-39目标中。
    Ion implantation of laser induced graphite plasma has been performed for modifications in surface, optical, electrical and structural properties of CR-39. KrF Excimer laser (248 nm, 18 ns, 120 mJ), at an irradiance of 2.5 × 108 W cm-2 is utilized for the production of graphite plasma. The energy and fluence of graphite ions are estimated by Thomson parabola technique. The targets are implanted with energy of 710 KeV graphite ions for four fluences ranging from 26 × 1012 to 92 × 1015 ions/cm2, in presence of magnetic field of strength 90 mT. The digital optical analysis reveals well-arranged dendritic and island like structure formation on irradiated polymer surface. Confocal microscopic investigation illustrates the growth of nano/micro sized craters and hillocks for various ion fluences. Dissociation of bonds along with formation of new bonds is confirmed from Raman analysis. UV-Vis spectral analysis reveals that the optical transmittance values for visible regions of CR-39 are drastically reduced from 90 % to 68 % for maximum laser fluence of 92 × 1015 ions.cm-2. Significant improvement in electrical conductivity is achieved from 10-9 to 10-7 Scm-1 for lowest fluence value of graphite ions. SRIM software is utilized for the measurement of stopping power or Linear Energy Transfer (LTE) of 710 Kev graphite ions, is about, 55.53 eV/Ǻ, in the CR-39 targets.
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  • 文章类型: Journal Article
    COVID-19大流行强调了创造和研究具有改善亲脂性和抗菌特性的新物质的必要性,如离子液体(IL),具有易于调节的物理化学性质。大多数IL具有很强的抗菌作用,但含有咪唑鎓阳离子的IL甚至比阳性对照更有效。因此,在这项研究中,三种具有1-丁基-3-甲基咪唑阳离子和各种羧酸根阴离子的离子液体(苯乙酸,苯甲酸盐,和4-甲氧基苯基乙酸酯)的合成和充分表征。根据实验密度讨论了阳离子和阴离子之间的相互作用,粘度,和导电性。从测量的电导率和粘度,构造了Walden图,并讨论了所研究IL的离子性。通过应用层次聚类分析和计算机计算性质,分析了所研究的IL及其理化性质之间的异同。在两种细菌(E.大肠杆菌和铜绿假单胞菌)和三种真菌(P.疣,A.黄花,和寄生虫)菌株,发现与单个成分相比,它们显示出改善的抗菌活性。
    The COVID-19 pandemic highlighted the need to create and study new substances with improved lipophilicity and antimicrobial properties, such as ionic liquids (ILs), with easily tunable physicochemical properties. Most ILs possess strong antibacterial effects, but ILs containing the imidazolium cation are even more effective than the positive control. Thus, in this study, three ionic liquids with 1-butyl-3-methylimidazolium cation and various carboxylate anions (phenylacetate, benzoate, and 4-methoxyphenylacetate) were synthesized and fully characterized. The interactions between the cations and anions were discussed based on the experimental density, viscosity, and electrical conductivity. From the measured electrical conductivity and viscosity, the Walden plot is constructed and ionicity of the studied ILs is discussed. The similarities and dissimilarities among the studied ILs and their physicochemical properties are analyzed by applying the hierarchical cluster analysis and in silico calculated properties. The antimicrobial activity of the studied ionic liquids is tested on two bacterial (E. coli and P. aeruginosa) and three fungi (P. verrucosum, A. flavus, and A. parasiticus) strains, finding that they showed improved antimicrobial activity compared to the individual components.
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  • 文章类型: Journal Article
    非凡的稳定性,合适的热机械特性,和可接受的电学性质的施主掺杂的锶钛酸盐使它们成为燃料电极的有吸引力的材料,互连,固体氧化物燃料和电解池(SOFC/SOEC)的载体。本研究探讨了加工和热化学处理条件对锶亚晶格中具有适度受体型取代的SrTiO3衍生陶瓷电导率的影响。制备了具有不同微观结构和还原水平的A位缺陷型Sr0.85La0.10TiO3-δ和阳离子化学计量的Sr0.85Pr0.15TiO3δ陶瓷,并通过XRD进行了表征,SEM,TGA,和还原条件下的电导率测量。对收集数据的分析表明,即使在高达1300°C的温度下,致密施主掺杂的SrTiO3陶瓷的还原过程也受到晶格中氧缓慢扩散的限制。在类似的热化学处理条件下,对于多孔结构可以获得更高程度的还原和更高的导电性。致密还原的Sr0.85La0.10TiO3-δ中的类金属电导率对应于从加工温度淬火的状态,并且与晶格中Ti3的浓度成正比。由于主体中的氧扩散性差,致密的Sr0.85La0.10TiO3-δ陶瓷在低于1000°C的温度下在还原条件下保持氧化还原惰性并保持高水平的电导率。虽然发现具有大晶粒尺寸(10-40µm)的致密还原Sr0.85Pr0.15TiO3δ陶瓷的行为和性能相似,将晶粒尺寸减小到1-3μm会导致电阻晶界的作用增加,不管减少的程度,确定细晶粒Sr0.85Pr0.15TiO3δ陶瓷的半导体行为和较低的总电导率。在低于1000°C的温度下,与Sr0.85La0.10TiO3-δ对应物相比,氧化多孔Sr0.85Pr0.15TiO3δ陶瓷表现出更快的还原动力学,而多孔Sr0.85La0.10TiO3-δ结构的平衡动力学可以通过在高温下进行还原预处理来促进。
    The remarkable stability, suitable thermomechanical characteristics, and acceptable electrical properties of donor-doped strontium titanates make them attractive materials for fuel electrodes, interconnects, and supports of solid oxide fuel and electrolysis cells (SOFC/SOEC). The present study addresses the impact of processing and thermochemical treatment conditions on the electrical conductivity of SrTiO3-derived ceramics with moderate acceptor-type substitution in a strontium sublattice. A-site-deficient Sr0.85La0.10TiO3-δ and cation-stoichiometric Sr0.85Pr0.15TiO3+δ ceramics with varying microstructures and levels of reduction have been prepared and characterized by XRD, SEM, TGA, and electrical conductivity measurements under reducing conditions. The analysis of the collected data suggested that the reduction process of dense donor-doped SrTiO3 ceramics is limited by sluggish oxygen diffusion in the crystal lattice even at temperatures as high as 1300 °C. A higher degree of reduction and higher electrical conductivity can be obtained for porous structures under similar thermochemical treatment conditions. Metallic-like conductivity in dense reduced Sr0.85La0.10TiO3-δ corresponds to the state quenched from the processing temperature and is proportional to the concentration of Ti3+ in the lattice. Due to poor oxygen diffusivity in the bulk, dense Sr0.85La0.10TiO3-δ ceramics remain redox inactive and maintain a high level of conductivity under reducing conditions at temperatures below 1000 °C. While the behavior and properties of dense reduced Sr0.85Pr0.15TiO3+δ ceramics with a large grain size (10-40 µm) were found to be similar, decreasing grain size down to 1-3 µm results in an increasing role of resistive grain boundaries which, regardless of the degree of reduction, determine the semiconducting behavior and lower total electrical conductivity of fine-grained Sr0.85Pr0.15TiO3+δ ceramics. Oxidized porous Sr0.85Pr0.15TiO3+δ ceramics exhibit faster kinetics of reduction compared to the Sr0.85La0.10TiO3-δ counterpart at temperatures below 1000 °C, whereas equilibration kinetics of porous Sr0.85La0.10TiO3-δ structures can be facilitated by reductive pre-treatments at elevated temperatures.
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  • 文章类型: Journal Article
    高操作温度的必要性对固体氧化物燃料电池(SOFC)的商业可行性构成相当大的障碍。将活性共掺杂剂离子引入多晶固体结构可以直接影响所得复合材料的物理化学和电性能,包括微晶尺寸,晶格参数,离子和电子电导率,可烧结性,和机械强度。本研究提出了钴-铁取代钆掺杂二氧化铈(CoxFe1-xGDC)作为一种创新,用于开发陶瓷燃料电池的无镍阳极复合材料。一种新的共沉淀技术,使用酒石酸铵作为沉淀剂在Co2的多阳离子溶液中,Gd3+,Fe3+,并利用Ce3+离子。使用一套全面的技术,系统地分析了合成样品的物理化学和形态特征,包括用于热分析的DSC/TGA,XRD用于晶体学分析,SEM/EDX用于形态和元素分析,用于化学键分析的FT-IR,和用于振动分析的拉曼光谱。形态分析,SEM,显示纳米粒子的形成(≤15nm),这与XRD分析确定的晶体尺寸非常吻合,在≤10nm的范围内。单个SOFC双层的制造发生在电解质支撑的结构中,使用GDC作为电解质层和CoO-Fe2O3/GDC复合材料作为阳极。利用SEM成像和EIS分析来检查制造的对称电池。
    The necessity for high operational temperatures presents a considerable obstacle to the commercial viability of solid oxide fuel cells (SOFCs). The introduction of active co-dopant ions to polycrystalline solid structures can directly impact the physiochemical and electrical properties of the resulting composites including crystallite size, lattice parameters, ionic and electronic conductivity, sinterability, and mechanical strength. This study proposes cobalt-iron-substituted gadolinium-doped ceria (CoxFe1-xGDC) as an innovative, nickel-free anode composite for developing ceramic fuel cells. A new co-precipitation technique using ammonium tartrate as the precipitant in a multi-cationic solution with Co2+, Gd3+, Fe3+, and Ce3+ ions was utilized. The physicochemical and morphological characteristics of the synthesized samples were systematically analysed using a comprehensive set of techniques, including DSC/TGA for a thermal analysis, XRD for a crystallographic analysis, SEM/EDX for a morphological and elemental analysis, FT-IR for a chemical bonding analysis, and Raman spectroscopy for a vibrational analysis. The morphological analysis, SEM, showed the formation of nanoparticles (≤15 nm), which corresponded well with the crystal size determined by the XRD analysis, which was within the range of ≤10 nm. The fabrication of single SOFC bilayers occurred within an electrolyte-supported structure, with the use of the GDC as the electrolyte layer and the CoO-Fe2O3/GDC composite as the anode. SEM imaging and the EIS analysis were utilized to examine the fabricated symmetrical cells.
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  • 文章类型: Journal Article
    通过丝网印刷将厚度为50-100µm的La0.6Sr0.4CoO3(LSC)涂层沉积在Fe-25Cr铁素体不锈钢(DIN50049)上。所需的悬浮液是使用使用EDTA凝胶法合成的细LSC粉末制备的。在其散装形式中,LSC完全由空间群R-3c的菱面体相组成,具有较高的电导率(~144S·cm-1)。LSC涂层钢在1073K的空气中氧化,即,在对应于SOFC阴极操作的条件下,时间长达144小时。测量了钢/La0.6Sr0.4CoO3层状体系在氧化过程中的原位电阻。使用XRD研究了由于暴露于腐蚀性介质而导致的氧化反应后样品上形成的产物,SEM-EDS,和TEM-SAD。微观结构,纳米结构,阶段,并对薄膜进行化学分析,重点是薄膜/基材界面。已确定LSC涂层在施加条件下与氧化钢相互作用,形成多层界面区。详细的TEM-SAD观察表明,形成了由SrCrO4组成的主层,该主层是(La,Sr)CoO3,并在金属表面形成Cr2O3垢。SrCrO4相的形成导致所研究的金属/陶瓷层状复合材料的电导率提高,如5mΩ·cm2的低面积比电阻值所证明的,因此使其潜在地用作在测试温度下操作的SOFC互连材料。此外,对于未涂覆的钢和钢/La0.6Sr0.4CoO3层状体系测量的铬的蒸发速率同样表明,该涂层能够作为防止铬的挥发性化合物形成的有效屏障。
    La0.6Sr0.4CoO3 (LSC) coatings with a thickness of 50-100 µm were deposited on Fe-25Cr ferritic stainless steel (DIN 50049) via screen printing. The required suspension had been prepared using fine LSC powders synthesised using EDTA gel processes. In its bulk form, the LSC consisted entirely of the rhombohedral phase with space group R-3c, and it exhibited high electrical conductivity (~144 S·cm-1). LSC-coated steel was oxidised in air at 1073 K, i.e., under conditions corresponding to SOFC cathode operation, for times of up to 144 h. The in situ electrical resistance of the steel/La0.6Sr0.4CoO3 layered system during oxidation was measured. The products formed on the samples after the oxidation reaction resulting from exposure to the corrosive medium were investigated using XRD, SEM-EDS, and TEM-SAD. The microstructural, nanostructural, phase, and chemical analysis of films was performed with a focus on the film/substrate interface. It was determined that the LSC coating interacts with the oxidised steel in the applied conditions, and a multi-layer interfacial zone is formed. Detailed TEM-SAD observations indicated the formation of a main layer consisting of SrCrO4, which was the reaction product of (La,Sr)CoO3, and the Cr2O3 scale formed on the metal surface. The formation of the SrCrO4 phase resulted in improved electrical conductivity of the investigated metal/ceramics layered composite material, as demonstrated by the low area-specific resistance values of 5 mΩ·cm2, thus making it potentially useful as a SOFC interconnect material operating at the tested temperature. In addition, the evaporation rate of chromium measured for the uncoated steel and the steel/La0.6Sr0.4CoO3 layered system likewise indicates that the coating is capable of acting as an effective barrier against the formation of volatile compounds of chromium.
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  • 文章类型: Journal Article
    在石英衬底上沉积了Mg含量增加的非晶ZrO2薄膜,采用浸涂法。薄膜在可见光区域是透明的,在紫外线吸收,随着Mg含量的增加,光学带隙减小,从5.42eV到4.12eV。温度相关的电导率测量显示了典型的半导体性能。从X射线光电子能谱可以看出,Mg掺杂引起的电导率降低与OH基团的增加有关(37%至63%)。发现电导率符合Meyer-Neldel规则。这个规则,在文献中首次获得ZrO2先前报道的不同无序材料系统。探索Mg掺杂的ZrO2的新方面,本研究强调了在非绝热跳跃状态下由小极化子跳跃模型解释的Meyer-Neldel规则的起源。确定样品中这种传导机制的存在有望理解重要方面。这在开发基于Mg掺杂的ZrO2的各种器件时可能是一个问题。
    Amorphous ZrO2 thin films with increasing Mg content were deposited on quartz substrates, by dip coating method. The films are transparent in the visible domain and absorbent in UV, with an optical band gap that decreases with the increase of Mg content, from 5.42 eV to 4.12 eV. The temperature dependent conductivity measurements showed typical semiconductor comportment. The decrease of the electrical conductivity by Mg doping was related to the increase of the OH groups (37% to 63%) as seen from X-ray Photoelectron Spectroscopy. It was found out that the electrical conductivity obeys the Meyer-Neldel rule. This rule, previously reported for different disordered material systems is obtained for ZrO2 for the first time in the literature. Exploring novel aspects of Mg-doped ZrO2, the present study underscores the origin of the Meyer-Neldel rule explained by the small-polaron hopping model in the non-adiabatic hopping regime. Determination of the presence of such a conduction mechanism in the samples hold promise for comprehending the important aspects, which might be a concern in developing various devices based on Mg-doped ZrO2.
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  • 文章类型: Journal Article
    水凝胶和肥料的组合作为缓释肥料水凝胶(SRFH)已成为克服常规肥料缺点的最有前途的材料之一,通过降低肥料损失率,可持续地提供营养,降低灌溉频率。合成了基于羧甲基纤维素(CMC)和聚丙烯酸(PAA)的水凝胶(CMC/PAA)。所有材料,Vinasse,通过FTIR对水凝胶(CMC/PAA)和(Vinasse/CMC-PAA)进行了表征,XRD,和SEM。将形成的水凝胶用于控制酒糟的盐度,以将其用作廉价且经济的肥料。结果表明,使用制备的水凝胶与Vinasse(V/CMC-PAA)作为缓释有机肥料,在最初的六个小时内将EC值从1.77降至0.35mmohs/cm。此外,使用V/CMC-PAA可以控制和保持钾作为肥料50天。甘蔗作物的每feddan生产力增加了约15%,灌溉次数从5次减少到4次。
    The combination of hydrogel and fertilizer as slow release fertilizer hydrogel (SRFH) has become one of the most promising materials to overcome the shortcomings of conventional fertilizer by decreasing fertilizer loss rate, supplying nutrients sustainably, and lowering the frequency of irrigation. The hydrogel based on carboxymethyl cellulose (CMC) and polyacrylic acid (PAA) (CMC/PAA) was synthesized. All materials, Vinasse, hydrogel (CMC/PAA) and (Vinasse/CMC-PAA) were characterized by FTIR, XRD, and SEM. The formed hydrogel was applied to control the salinity of Vinasse to use it as a cheap and economical fertilizer. The results showed that using the prepared hydrogel with Vinasse (V/CMC-PAA) as a slow-release organic fertilizer decreased the EC value through the first six hours from 1.77 to 0.35 mmohs/cm. Also, using V/CMC-PAA can control and keep the potassium as fertilizer for 50 days. The productivity per feddan from the sugar cane crop increased by about 15%, and the number of irrigations decreased from 5 to 4 times.
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  • 文章类型: Journal Article
    本研究对双钙钛矿络合物Ba2FeWO6进行了全面检查,研究了其结构,电气,磁性,热和弹性特性。研究采用密度泛函理论(DFT),特别是全电位线性化增强平面波(FP-LAPW)方法。它还使用了不同的近似值,包括广义梯度逼近(GGA)和改进的Trans-Blaha(TB-mBJ)方法,提高了带隙估计的准确性更准确。另外,GGA+U方法,结合哈伯德校正项(U),被利用。我们的发现表明,Ba2FeWO6在(L-X)方向上表现出间接的半金属带隙,值为0.91eV,净磁矩为4μB,主要受铁原子的影响。该化合物表现出适用于热电应用的特殊特性,特别是在较低的温度下。此外,弹性分析显示脆性低,便于其在制造过程中的操纵。
    This study undertook a comprehensive examination of the double perovskite complex Ba2FeWO6, investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAPW) method. It also used different approximations, including the generalized gradient approximation (GGA) and the modified Trans-Blaha (TB-mBJ) approach, to improve the accuracy of the band gap estimation more accurate. Additionlly, the GGA + U approach, incorporating the Hubbard correction term (U), was utilized. Our findings indicate that Ba2FeWO6 exhibits indirect half-metallic band gaps in the (L-X) direction, with value of 0.91 eV and a net magnetic moment of 4 μB, predominatly influenced by the iron atom. The compound demonstrated exceptional characteristics suitable for thermoelectric applications, particularly at lower temperatures. Furthermore, the elasticity analysis revealed low brittleness, facilitates its manipulation in manufacturing procedures.
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