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Effect of pressure on structural and elastic properties of strontium oxide 压力对氧化锶结构和弹性性能的影响
Pub Date : 2021-09-13 DOI: 10.1063/5.0061443
Poornima Karil, Nikita Karma, H. S. Dager, N. Kaurav
The structural properties strontium oxide (SrO) in two phases, namely, Rocksalt (B1) and Cesium Chloride (B2) phases, and a structural transition from B1 to B2 structures are presented. We have estimated the effect of pressure on structural and elastic properties of SrO semiconducting material using an effective inter-ionic potential method, which contain the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second- neighbor ions within the Hafemeister and Flygare approach. To calculate the vdW coefficients Slater-Kirkwood variational method was used. Our calculated phase transition pressure (Pt) is 38.5 GPa. We have also focused on the elastic properties of SrO compound within the effective inter-ionic potential approach and the second order elastic constants (SOEC) were predicted in both the phases. The present calculations have provided a good agreement with the available data reported on this compound.
研究了氧化锶(SrO)在岩盐(B1)和氯化铯(B2)两相中的结构特性,以及从B1到B2的结构转变。我们利用一种有效的离子间电位方法估计了压力对SrO半导体材料结构和弹性性能的影响,该方法包含了Hafemeister和Flygare方法中的远程库仑和范德华(vdW)相互作用和近邻离子的短程排斥相互作用。采用Slater-Kirkwood变分法计算vdW系数。我们计算的相变压力(Pt)为38.5 GPa。用有效离子间势法研究了SrO化合物的弹性性质,并对两相的二阶弹性常数进行了预测。本计算结果与已有的有关该化合物的报告数据吻合得很好。
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引用次数: 0
Effect of digital filtering on the analysis of surface deformations using electronic speckle pattern interferometer 数字滤波对电子散斑干涉仪表面变形分析的影响
Pub Date : 2021-09-13 DOI: 10.1063/5.0060869
P. P. Padghan, N. B. Bhagat, K. Alti
Digital filtering is an essential part of electronic speckle pattern interferometer which is been used widely to study surface deformations. Raw speckle patterns needs digital filtering before it is used for further analysis. Many times multiple use of digital filtering leads to change in the quantitative information of surface under study. This paper reports effect of multiple usages of various digital filters on the calculated surface deformation values. Multiple usages of various digital filtering leads to loss in speckleness of the pattern indicating decrease in speckle noise and marginal and in some cases significant change in surface displacement values.
数字滤波是电子散斑干涉仪的重要组成部分,电子散斑干涉仪广泛应用于表面形变的研究。原始斑点图案在用于进一步分析之前需要进行数字滤波。数字滤波的多次使用导致被研究表面的定量信息发生变化。本文报道了各种数字滤波器的多重使用对计算表面变形值的影响。各种数字滤波的多次使用导致图案的散斑损失,这表明散斑噪声和边缘(在某些情况下)表面位移值发生了显著变化。
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引用次数: 0
Synthesis, structural and electrical investigations of Ba0.9Mn0.1Fe12O19 hexaferrite NPs Ba0.9Mn0.1Fe12O19六铁体NPs的合成、结构和电学研究
Pub Date : 2021-09-13 DOI: 10.1063/5.0061028
Sandip K. Fasate, R. Parlikar, S. Bajaj, S. Rode, A. V. Raut, S. Alone
The family of barium hexaferrite BaFe12O19 stand out for the magnetic catalytic applications as it has a absorbance magnitude to a whole range in the visible light; chemical stability, magnetic properties and magnetodielectric characteristics as well. In this work, we have prepared BaFe12O19 hexaferrite, doped with a divalent Mn2+ ion via sol-gel auto- combustion method using C6H8O7 as a fuel. The synthesized Ba0.9Mn0.1Fe12O19 hexaferrite nanoparticles were characterized by XRD, Infra-Red spectroscopy (IR) approach for the structural investigation and phase purity. The XRD pattern scrutiny confirms the formation of a single-phase M-type hexagonal crystal structure of Ba0.9Mn0.1Fe12O19. The lattice constant (a), lattice constant (c), and unit cell volume (V) was resolved using unique XRD data. The crystallite size was obtained through Debye-Scherrer's formula indicates the nanocrystalline nature of the Ba0.9Mn0.1Fe12O19 hexaferrite. IR spectra shows the formation of two main absorption bands near 574.79 cm-1; 574.07 cm−1 and 425.86 cm−1 which are characterized to the formation of Ba0.9Mn0.1Fe12O19 nanoparticles. DC-electrical resistivity was in well correlation with the reported literature to explain the electrical properties of Mn2+ loaded barium hexaferrite NPs.
六铁氧体钡BaFe12O19家族在磁催化应用中脱颖而出,因为它在可见光下具有整个范围的吸光度;化学稳定性、磁性能和磁介电特性。本研究以C6H8O7为燃料,采用溶胶-凝胶自燃烧法制备了掺杂二价Mn2+离子的六铁体BaFe12O19。采用XRD、红外光谱(IR)等方法对合成的Ba0.9Mn0.1Fe12O19六铁体纳米粒子进行了结构表征和相纯度表征。XRD分析证实了Ba0.9Mn0.1Fe12O19形成了单相m型六方晶体结构。采用独特的XRD数据对晶格常数(a)、晶格常数(c)和单元胞体积(V)进行了解析。通过Debye-Scherrer公式得到的晶粒尺寸表明了Ba0.9Mn0.1Fe12O19六铁素体的纳米晶性质。红外光谱显示在574.79 cm-1附近形成两条主要吸收带;分别为574.07 cm−1和425.86 cm−1,表征为形成Ba0.9Mn0.1Fe12O19纳米颗粒。直流电阻率与文献报道具有良好的相关性,可以解释Mn2+负载钡六铁氧体NPs的电学性质。
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引用次数: 0
Tuning of electronic and magnetic properties in 2D van der Waals hybrid ferromagnet (Fe3GeTe2/Co3GeTe2) 二维范德华杂化铁磁体(Fe3GeTe2/Co3GeTe2)的电子和磁性调谐
Pub Date : 2021-09-13 DOI: 10.1063/5.0060879
K. M. Athira, B. R. Bhagat, A. Dashora
Recent discovery of intrinsic ferromagnetism in Fe3GeTe2 monolayer not only extended the family of 2D magnetic materials, but also stimulated further interest in the possibility to tune their magnetic properties without changing the structural properties or introducing defects. We have studied the role of van-der-Waals (vdW) interaction in such layered materials. It is seen that the incorporation of vdW interaction within density functional theory approach gives more accurate electronic and magnetic properties in 2D vdW ferromagnet. In search of new vdW ferromagnet, we have studied Co3GeTe2 and hybrid layered structure of Fe3GeTe2/Co3GeTe2. Significant changes in magnetic and electronic properties are observed on Co insertion in Fe3GeTe2. Spin polarization of 53% is calculated for Fe3GeTe2, while for Co3GeTe2 and hybrid structure negative spin polarization is obtained. We have observed the reversal of spin polarization due to Co and the amplitude of spin polarization also depends on Co concentration in the layered Fe3GeTe2. Therefore, the intrinsic magnetic properties of 2D vdW ferromagnet can be tuned by making hybrid structure which is very useful in designing new 2D intrinsic magnetic material.
最近发现的Fe3GeTe2单层的本征铁磁性不仅扩展了二维磁性材料的家族,而且激发了人们对在不改变结构性质或引入缺陷的情况下调整其磁性的可能性的进一步兴趣。我们研究了范德-瓦尔斯相互作用在这种层状材料中的作用。结果表明,在密度泛函理论方法中加入vdW相互作用可以使二维vdW铁磁体的电子和磁性能更加精确。为了寻找新的vdW铁磁体,我们研究了Co3GeTe2和Fe3GeTe2/Co3GeTe2的杂化层状结构。在Fe3GeTe2中加入Co后,Fe3GeTe2的磁性和电子性能发生了显著变化。Fe3GeTe2的自旋极化为53%,而Co3GeTe2和杂化结构的自旋极化为负。我们已经观察到自旋极化的反转是由Co引起的,并且自旋极化的振幅也取决于层状Fe3GeTe2中的Co浓度。因此,可以通过杂化结构对二维vdW铁磁体的本征磁性进行调谐,这对设计新型二维本征磁性材料具有重要意义。
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引用次数: 0
Effect of the annealing temperature on the growth of the silver nanoparticles synthesized by physical route 退火温度对物理合成银纳米粒子生长的影响
Pub Date : 2021-09-13 DOI: 10.1063/5.0061110
Manvendra Singh Gangwar, P. Agarwal
Silver nanoparticles have attracted the attention due to their chemical stability, catalytic activity, localized surface plasma resonance, and high conductivity. Silver thin films with a thickness of ∼21 nm were deposited on corning glass substrate using radio frequency magnetron sputtering system. The deposited silver films were subsequently annealed to grow silver nanoparticles in the temperature range of 200℃ to 500℃ with the difference of 100℃ under a vacuum (Pressure ∼10−6 mbar) for fixed duration of 60 minutes. Composition and surface morphology of silver nanoparticles on the glass substrate were determined using field emission scanning electron microscope (FESEM) and atomic force microscopy (AFM) and energy dispersive spectroscopy (EDS). The results obtained from this study showed that by annealing at higher temperature, the flat silver thin films changed into rough silver thin films and further increment in temperature changed the silver thin films into silver nanoparticles. To study optical properties of Ag nanoparticles, the absorbance and diffuse reflectance spectra were also measured using UV–Vis–NIR spectroscopy.
银纳米颗粒因其化学稳定性、催化活性、局部表面等离子体共振和高导电性而受到人们的关注。利用射频磁控溅射系统在康宁玻璃衬底上沉积了厚度为~ 21 nm的银薄膜。然后在真空(压力~ 10−6 mbar)条件下,在200 ~ 500℃(差100℃)的温度范围内退火生长纳米银膜,固定时间为60分钟。采用场发射扫描电镜(FESEM)、原子力显微镜(AFM)和能谱仪(EDS)对玻璃衬底上银纳米粒子的组成和表面形貌进行了研究。本研究结果表明,在较高的温度下退火,平坦的银薄膜变成粗糙的银薄膜,进一步升高温度,银薄膜变成银纳米颗粒。为了研究银纳米粒子的光学性质,采用紫外-可见-近红外光谱法测量了银纳米粒子的吸光度和漫反射光谱。
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引用次数: 2
Facile synthesis, structure and infrared properties of CoFe2O4 ferrite nanoparticles (CFN) CoFe2O4铁氧体纳米颗粒(CFN)的快速合成、结构及红外性能
Pub Date : 2021-09-13 DOI: 10.1063/5.0061026
S. Bajaj, A. V. Raut, M. V. Khedkar, M. K. Babrekar, S. Shinde, K. M. Jadhav
In this investigation, CoFe2O4 ferrite nanoparticles (CFN) were successfully synthesized by a simple and cost-effective sol-gel auto-combustion method using citric acid (C6H8O7) as a fuel. The sol-gel synthesized CFN samples were characterized for microstructural and physic-chemical properties through X-ray diffraction (XRD) and infrared analysis. The crystallite size (t), the lattice constant (a) a = b = c, and X-ray density dX of CFN were calculated using X-ray diffraction data. Crystallite size was obtained through Debye-Scherrer’s formula indicates the nanocrystalline nature of the prepared sample. The functional group analysis of CFN was carried out by infrared spectroscopy which confirmed the presence of M-O stretching vibrations in the investigated samples. The IR analysis confirmed the formation of the ferrite phase in the CFN samples.
本研究以柠檬酸(C6H8O7)为燃料,采用溶胶-凝胶自燃烧方法,成功合成了CoFe2O4铁氧体纳米颗粒(CFN)。通过x射线衍射(XRD)和红外分析对溶胶-凝胶合成的CFN样品进行了微观结构和理化性质表征。利用x射线衍射数据计算了CFN的晶体尺寸(t)、晶格常数(a) a = b = c和x射线密度dX。通过Debye-Scherrer公式得到的晶粒尺寸表明所制备样品的纳米晶性质。利用红外光谱对CFN进行了官能团分析,证实了所研究样品中存在M-O拉伸振动。红外光谱分析证实了CFN样品中铁氧体相的形成。
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引用次数: 0
DFT study of thymine adsorption on Zr doped graphene 掺杂Zr石墨烯上胸腺嘧啶吸附的DFT研究
Pub Date : 2021-09-13 DOI: 10.1063/5.0061394
Jawaher Qasem, B. Lone
Our density functional method calculations reveal the molecular interaction of biomolecule deoxyribonucleic acid (DNA) nucleobase Thymine (T) on Zirconium (Zr) doped graphene to investigate the biomedical applications including dental implants, knee and chronic kidney disease. The complex system depends on molecular structural and electronic properties of the doped Zirconium atom. The different parameters were evaluated including adsorption energies, HOMO, LUMO, dipole moment and density of states (DOS). The complex system studied suggest promising template for DNA related research; particularly in biomedical field.
我们的密度功能方法计算揭示了生物分子脱氧核糖核酸(DNA)核碱基胸腺嘧啶(T)在锆(Zr)掺杂石墨烯上的分子相互作用,以研究包括牙科植入物,膝关节和慢性肾脏疾病在内的生物医学应用。该复合体系取决于掺杂锆原子的分子结构和电子性质。对吸附能、HOMO、LUMO、偶极矩和态密度等参数进行了评价。所研究的复杂系统为DNA相关研究提供了有前途的模板;特别是在生物医学领域。
{"title":"DFT study of thymine adsorption on Zr doped graphene","authors":"Jawaher Qasem, B. Lone","doi":"10.1063/5.0061394","DOIUrl":"https://doi.org/10.1063/5.0061394","url":null,"abstract":"Our density functional method calculations reveal the molecular interaction of biomolecule deoxyribonucleic acid (DNA) nucleobase Thymine (T) on Zirconium (Zr) doped graphene to investigate the biomedical applications including dental implants, knee and chronic kidney disease. The complex system depends on molecular structural and electronic properties of the doped Zirconium atom. The different parameters were evaluated including adsorption energies, HOMO, LUMO, dipole moment and density of states (DOS). The complex system studied suggest promising template for DNA related research; particularly in biomedical field.","PeriodicalId":18837,"journal":{"name":"NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020","volume":"26 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84334072","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: 1
Optical sensing of heavy metals using biomass derived nanomaterials: A mini review 利用生物质衍生纳米材料进行重金属光学传感:综述
Pub Date : 2021-09-13 DOI: 10.1063/5.0061005
T. Adinarayana, D. K. Reddy
Heavy metals pollution is a severe threat to the environment and public health. Some heavy metals such as cobalt, zinc, iron and copper are required by living organisms in minute quantities, but their presence in higher concentrations leads to toxic effects. Heavy metals such as cadmium, lead, arsenic, chromium and mercury are fatal even at trace concentrations. Therefore, the development of a sensitive platform for the detection of heavy metals in various point sources is of the utmost importance. Plant biomass derived nanomaterials have provided unique opportunity to invent eco-friendly, sustainable and highly sensitive and selective methods for the sensing of heavy metals. Here we have briefly described several plant biomass derived nanomaterials which have been successfully explored for the optical sensing abilities in the detection of toxic heavy metal ions.
重金属污染是对环境和公众健康的严重威胁。一些重金属,如钴、锌、铁和铜,是生物体所需的微量元素,但它们的高浓度存在会导致毒性作用。镉、铅、砷、铬和汞等重金属即使浓度极低也会致命。因此,开发一个灵敏的平台来检测各种点源中的重金属是至关重要的。植物生物质衍生的纳米材料为发明环保、可持续、高灵敏度和选择性的重金属传感方法提供了独特的机会。在这里,我们简要地描述了几种植物生物质衍生的纳米材料,这些材料已经成功地用于检测有毒重金属离子的光学传感能力。
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引用次数: 0
Crystalline properties of ZnO doped poly (methyl methacrylate) PMMA thin films ZnO掺杂聚甲基丙烯酸甲酯PMMA薄膜的结晶性质
Pub Date : 2021-09-13 DOI: 10.1063/5.0061155
N. Pandey, A. K. Patel, A. Dwivedi
The present study deals with the synthesis and characterization of Pure PMMA polymer film and ZnO incorporated PMMA composite film using X-ray diffraction technique.The pure PMMA and ZnO incorporated PMMA composite were prepared by solution casting method. The crystalline properties such as crystallite size, interplanar distance and crystallinity index has been calculated and studied as a function of ZnO. The study reveals that, as we increase the concentration of ZnO in to the PMMA film, the crystalline properties are enhancing. The crystallinity index for pure PMMA, .05% and .1% ZnO doped PMMA are found to be 15.73% , 22.2% and 24.17% respectively.
采用x射线衍射技术对纯PMMA聚合物薄膜和ZnO掺杂PMMA复合薄膜的合成和表征进行了研究。采用溶液铸造法制备了纯PMMA和ZnO掺杂PMMA复合材料。计算并研究了晶体尺寸、面间距和结晶度指数等晶体性能与ZnO的关系。研究表明,随着ZnO浓度的增加,PMMA薄膜的结晶性能得到增强。纯PMMA、0.05%和0.1% ZnO掺杂PMMA的结晶度指数分别为15.73%、22.2%和24.17%。
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引用次数: 0
Unveiling exciton many-body interactions in WS2 single crystal 揭示WS2单晶中激子多体相互作用
Pub Date : 2021-09-13 DOI: 10.1063/5.0060842
Pravrati Taank, K. Adarsh
Understanding the exciton many-body interactions and their recombination dynamics in transition metal dichalcogenides (TMDCs) are important for potential applications in optoelectronics and valleytronics. Herein, using ultrafast non-degenerate transient differential reflectance spectroscopy, we studied exciton interactions in WS2 single crystal. Spectrally and temporally resolved studies revealed the strong interrelated excitonic interactions of A, B and C excitons and associated transient stark blueshift and broadening of exciton resonances. Additionally, we observed an unusual prolonged decay of direct band-gap exciton (A exciton) with fluence, which interprets the presence of trap state in the system. Our findings provide a comprehensive understanding of material’s intrinsic properties and exciton many-body physics which offers efficient pathways to optoelectronic applications based on TMDCs.
了解过渡金属二硫族化合物(TMDCs)中激子多体相互作用及其复合动力学对光电子学和谷电子学的潜在应用具有重要意义。本文利用超快非简并瞬态微分反射光谱技术,研究了WS2单晶中的激子相互作用。光谱和时间分辨率的研究揭示了A、B和C激子之间强相互关联的激子相互作用,以及相关的瞬态蓝移和激子共振的展宽。此外,我们还观察到直接带隙激子(A激子)随通量的不同寻常的延长衰减,这解释了系统中存在陷阱态。我们的发现提供了对材料的内在性质和激子多体物理的全面理解,为基于TMDCs的光电应用提供了有效的途径。
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引用次数: 3
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NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020
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