• Vijay Kumar

      Articles written in Bulletin of Materials Science

    • Defects on surfaces

      Vijay Kumar

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      A brief review of various types of defects on surfaces and their role in surface reactions is presented. Particular emphasis is given on defects like steps/kinks and additives (promoters and poison).

    • Microclusters as superatoms for developing new materials

      Vijay Kumar

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      With the discovery of solid C60, efforts are being made to develop new clusters and molecules which could be assembled to form new materials. Here we present some recent developments in this direction and discuss bonding in such materials.

    • Foreword

      Kanwar Krishan Vijay Kumar C S Sundar

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    • Structural properties of amorphous hydrogenated silicon usingab initio molecular dynamics simulations

      Girish R Gupte R Prasad Vijay Kumar G L Chiarotti

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      We have studied structural properties of amorphous hydrogenated silicon usingab initio molecular dynamics simulations. A sample was generated by simulated annealing using periodic boundary conditions with a supercell containing 64 silicon and 8 hydrogen atoms. The radial pair distribution functions for Si-Si, Si-H and H-H have been studied at 300 K and are found to be in good agreement with experimental data. Our results show that hydrogen saturates the dangling bonds and reduces bond strain. We also report existence of Si-H-Si bridge sites which are likely to play an important role in understanding the light induced metastability in this material.

    • Ab initio molecular dynamics studies of metal clusters

      Vijay Kumar

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      We present results of ourab initio molecular dynamics simulations on the atomic and electronic structure of clusters of divalent metals, aluminum and antimony, which exhibit a range of bonding characteristics e.g. non-metal-metal transition, metallic and covalent respectively. Results of these studies have been used to develop icosahedral AI12X (X = C, Si and Ge) superatoms with 40 valence electrons which correspond to a filled electronic shell. It is found that the doping leads to a large gain in the binding energy as compared to Al13, suggesting this to be a novel way of developing species for cluster assembled materials. Further studies of adsorption of Li, Si and Cl atoms on Al7 and Al13 clusters show marked variation in the adsorption behaviour of clusters as a function of size and the adsorbate. Silicon reconstructs both the clusters and induces covalency in Al-Al bonds. We discuss the adsorption behaviour in terms of the superatom-atom interactions.

    • 1/f Noise properties of swift heavy ion irradiated epitaxial thin films of YBCO

      S K Arora Ravi Kumar D Kanjilal G K Mehta S Khatua R Pinto Vijay Kumar A K Gupta

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      Effect of 250 MeV107Ag ion irradiation induced columnar defects on the noise properties of the YBCO superconductor in the normal and superconducting state have been investigated. Magnitude of the spectral density of the noise is found to scale inversely with the frequency and exhibit a quadratic dependence on the bias current confirming that the noise arises due to the resistance fluctuations. The magnitude ofSv has been found to decrease with decrease in temperature and shows a noise peak in the transition region. The noise performance of these materials in the vicinity of the superconducting transition as well as in the normal state is found to improve by an order of magnitude after irradiation with 250 MeV107Ag ions. The decrease in the magnitude of 1/f noise peak is due the irradiation induced enhanced flux pinning of the material which suppresses the flux motion induced noise in the vicinity ofTc.

    • Novel caged clusters of silicon: Fullerenes, Frank–Kasper polyhedron and cubic

      Vijay Kumar

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      We review recent findings of metal (M) encapsulated caged clusters of Si and Ge obtained from computer experiments based on an ab initio pseudopotential method. It is shown that one M atom changes drastically the properties of Si and Ge clusters and that depending upon the size of the M atom, cages of 14, 15, and 16 Si as well as Ge atoms are formed. In particular M@Si16 silicon fullerene has been obtained for M = Zr and Hf, while a Frank–Kasper polyhedron has been obtained for M@X16, X = Si and Ge. These clusters show high stability and large highest occupied–lowest unoccupied molecular orbital (HOMO–LUMO) gaps which are likely to make these species strongly abundant. A regular icosahedral M@X12 cluster has also been obtained for X = Ge and Sn by doping a divalent M atom. Interactions between clusters are rather weak. This is attractive for developing self-assembled cluster materials.

    • Structures of Mn clusters

      Tina M Briere Marcel H F Sluiter Vijay Kumar Yoshiyuki Kawazoe

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      The geometries of several Mn clusters in the size range Mn13–Mn23 are studied via the generalized gradient approximation to density functional theory. For the 13- and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured. The clusters show ferrimagnetic spin configurations.

    • Pressure induced graft-co-polymerization of acrylonitrile onto Saccharum cilliare fibre and evaluation of some properties of grafted fibre

      A S Singha Anjali Shama Vijay Kumar Thakur

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      In the present work, graft co-polymerization of acrylonitrile (AN) onto Saccharum cilliare fibre has been carried out in the presence of potassium persulphate and ferrous ammonium sulphate (FAS–KPS) as redox initiator. The reactions were carried out under pressure in an autoclave. Various reaction parameters such as pressure, time, pH, concentrations of initiator and monomer were optimized to get maximum graft yield (35.59%). Grafted and ungrafted Saccharum cilliare fibres were then subjected to evaluation of some of their properties like swelling behaviour in different solvents, moisture absorbance under different humidity levels, water uptake and resistance towards chemicals such as hydrochloric acid and sodium hydroxide. The characterization of the graft copolymers were carried out by FTIR spectrophotometer, X-ray diffraction (XRD) and scanning electron microscopic (SEM) studies.

    • Mechanical properties of natural fibre reinforced polymer composites

      A S Singha Vijay Kumar Thakur

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      During the last few years, natural fibres have received much more attention than ever before from the research community all over the world. These natural fibres offer a number of advantages over traditional synthetic fibres. In the present communication, a study on the synthesis and mechanical properties of new series of green composites involving Hibiscus sabdariffa fibre as a reinforcing material in urea–formaldehyde (UF) resin based polymer matrix has been reported. Static mechanical properties of randomly oriented intimately mixed Hibiscus sabdariffa fibre reinforced polymer composites such as tensile, compressive and wear properties were investigated as a function of fibre loading. Initially urea–formaldehyde resin prepared was subjected to evaluation of its optimum mechanical properties. Then reinforcing of the resin with Hibiscus sabdariffa fibre was accomplished in three different forms: particle size, short fibre and long fibre by employing optimized resin. Present work reveals that mechanical properties such as tensile strength, compressive strength and wear resistance etc of the urea–formaldehyde resin increases to considerable extent when reinforced with the fibre. Thermal (TGA/DTA/DTG) and morphological studies (SEM) of the resin and biocomposites have also been carried out.

    • Fabrication and characterization of S. cilliare fibre reinforced polymer composites

      A S Singha Vijay Kumar Thakur

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      In the recent times, there has been an ever-increasing interest in green composite materials for its applications in the field of industries, aerospace, sports, household etc and in many other fields. In this paper, fabrication of Saccharum cilliare fibre reinforced green polymer composites using resorcinol formaldehyde (RF) as a novel matrix has been reported. A systematic approach for processing of polymer is presented. Effect of fibre loading on mechanical properties like flexural, tensile, compressive and wear resistances has also been determined. Reinforcing of the RF resin with Saccharum cilliare (SC) fibre was done in the form of particle size (200 micron). Present work reveals that mechanical properties of the RF resin have been found to increase up to 30% fibre loading and then decreases. Morphological and thermal studies of the resin, fibre and particle reinforced (P-Rnf) green composites have also been studied.

    • Natural fibres-based polymers: Part I—Mechanical analysis of Pine needles reinforced biocomposites

      Vijay Kumar Thakur A S Singha

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      Lack of resources and increasing environmental pollution has evoked great interest in the research of materials that are friendly to our health and environment. Polymer composites fabricated from natural fibres is currently the most promising area in polymer science. Keeping in view the various advantages of natural fibres, in current series of green composites a study on natural fibre reinforced polymer composites has been made. This paper presents the results of an experimental series designed to assess the possibility of Pine needles as reinforcing material in polymer composites. First of all, urea–formaldehyde resin was synthesized and optimized by evaluating its mechanical properties. Optimized resin was reinforced with employing Pine needles of different dimensions such as particle reinforcement, short fibre reinforcement and long fibre reinforcement. Experimental results obtained shows that mechanical properties such as tensile strength, compressive strength and wear resistance of UF resin increases to a considerable extent when reinforced with Pine needles. Further it has been observed that particle reinforcement is more effective as compared to short fibre and long fibre reinforcement. These results suggest that Pine needles can be potential candidates for use in natural fibre reinforced polymer composites. Thermal and morphological studies of these composites have also been carried out.

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