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Item Vibrational spectra of Ruthenium Carbide structures yielded by the structure search employing evolutionary algorithm(Elsevier Ltd, 2015) Harikrishnan, G.; Ajith, K.M.; Chandra, S.; Valsakumar, M.C.Out of the three dynamically stable structures of Ruthenium Carbides yielded by the exhaustive structure search employing evolutionary algorithm, Born effective charges are computed for the semiconducting RuC in Zinc blende structure using density functional perturbation theory. Using the phonon frequencies and the Born effective charge tensors of Ru and C in this structure, infrared spectrum is generated for this system. Computations of these dynamical quantities and IR spectra from first principles can be helpful in the unambiguous determination of the stoichiometry and structure by comparison of the experimental measurements with the computational predictions. The positive formation energies of the three systems show that high pressure and possibly high temperature may be necessary for their synthesis. Formation energies of these systems at different pressures are computed. One of the structurally stable systems, Ru3C with hexagonal structure (P6¯m2), has negative formation energy at 200 GPa. The system reported from the first synthesis of Ruthenium Carbide also has the same symmetry, though it has a different stoichiometry. © 2015 Elsevier Ltd. All rights reserved.Item Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride(Institute of Physics Publishing custserv@iop.org, 2015) Thomas, S.; Ajith, K.M.; Chandra, S.; Valsakumar, M.C.Structural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, ?h2?, shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration. © 2015 IOP Publishing Ltd.Item Evolutionary algorithm based structure search for hard ruthenium carbides(Institute of Physics, 2015) Harikrishnan, G.; Ajith, K.M.; Chandra, S.; Valsakumar, M.C.An exhaustive structure search employing evolutionary algorithm and density functional theory has been carried out for ruthenium carbides, for the three stoichiometries Ru1C1, Ru2C1 and Ru3C1, yielding five lowest energy structures. These include the structures from the two reported syntheses of ruthenium carbides. Their emergence in the present structure search in stoichiometries, unlike the previously reported ones, is plausible in the light of the high temperature required for their synthesis. The mechanical stability and ductile character of all these systems are established by their elastic constants, and the dynamical stability of three of them by the phonon data. Rhombohedral structure is found to be energetically the most stable one in Ru1C1 stoichiometry and hexagonal structure , the most stable in Ru3C1 stoichiometry. RuC-Zinc blende system is a semiconductor with a band gap of 0.618 eV while the other two stable systems are metallic. Employing a semi-empirical model based on the bond strength, the hardness of RuC-Zinc blende is found to be a significantly large value of ?37 GPa while a fairly large value of ?21GPa is obtained for the RuC-Rhombohedral system. The positive formation energies of these systems show that high temperature and possibly high pressure are necessary for their synthesis. © 2015 IOP Publishing Ltd.Item Contact angle measurement studies on porous anodic alumina membranes prepared using different electrolytes(VBRI Press editorialoffice@vbripress.com, 2016) Ramana Reddy, P.R.; Ajith, K.M.; Udayashankar, N.K.This paper investigates the effect of pore widening duration on the wetting properties of nanostructured porous anodic alumina (PAA) membranes fabricated using sulphuric and oxalic acid as electrolytes by two step anodization process. XRD analysis shows that prepared PAA membranes were amorphous in nature. With increasing of pore widening durations from 0 to 120 min, the contact angle of PAA membranes varied from 21 to 78°. It was noticed that PAA membranes were hydrophilic in nature in the present of water medium. In the presence of acetone medium, PAA membranes prepared with 1hr pore widening time showed super hydrophilic behaviour. © 2016 VBRI Press.Item Structural analysis of porous anodic alumina membranes using the dedicated executable software(American Scientific Publishers order@aspbs.com, 2016) Ramana Reddy, P.R.; Udayashankar, N.K.; Ajith, K.M.Porous Anodic Alumina (PAA) membranes with highly order array of nanopores were prepared by two-step self-organized anodization process. Structural properties of the prepared PAA membranes such as Pore diameter (Dp), Interpore distance (Dc), Porosity (P) and Pore density (n) were studied using Image J and SEM image analysis. X-ray diffraction analysis of the prepared PAA membrane was carried out. The pore arrangement regularity was analyzed for different anodization process durations. The effect of anodization process duration on structural features of PAA membranes was investigated. It was pointed out that interpore distance decrease with increase of anodization process duration. © 2016 American Scientific Publishers. All rights reserved.Item Morphological analysis and photoluminescence properties of hydrophilic porous anodic alumina formed in oxalic acid(Springer New York LLC barbara.b.bertram@gsk.com, 2016) Ramana Reddy, P.R.; Ajith, K.M.; Udayashankar, N.K.Porous anodic alumina (PAA) templates were prepared via two-step anodization process in 0.3 M oxalic acid for different anodization durations (2–10 h with a step of 2 h). In this article, we report our studies on the morphological analysis and photoluminescence (PL) properties of hydrophilic PAA templates prepared at 8 and 18 °C. Two-dimensional fast Fourier transform was used to study the regularity ratio of PAA. It was found that for a longer anodization time (6, 8 and 10 h) the better array of pores observed with anodization potential of 40 V. The effect of anodization duration on the structural aspects including pore diameter, interpore distance, porosity and pore density were investigated in detail. It was observed that increase in anodization duration led to an increase in pore diameter and porosity. Contact angle measurement of PAA templates was carried out to confirm the hydrophilic nature. The relationship between morphology of PAA and PL emission bands was studied. The PL spectra of PAA templates show two emission sub-bands, which can be ascribed to two luminescence centers, F+ (band-1) and F (band-2), respectively. © 2016, Springer Science+Business Media New York.Item Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride(Institute of Physics Publishing helen.craven@iop.org, 2016) Thomas, S.; Ajith, K.M.; Valsakumar, M.C.Classical molecular dynamics simulations have been performed to analyze the elastic and mechanical properties of two-dimensional (2D) hexagonal boron nitride (h-BN) using a Tersoff-type interatomic empirical potential. We present a systematic study of h-BN for various system sizes. Young's modulus and Poisson's ratio are found to be anisotropic for finite sheets whereas they are isotropic for the infinite sheet. Both of them increase with system size in accordance with a power law. It is concluded from the computed values of elastic constants that h-BN sheets, finite or infinite, satisfy Born's criterion for mechanical stability. Due to the the strong in-plane sp2 bonds and the small mass of boron and nitrogen atoms, h-BN possesses high longitudinal and shear velocities. The variation of bending rigidity with system size is calculated using the Foppl-von Karman approach by coupling the in-plane bending and out-of-plane stretching modes of the 2D h-BN. © 2016 IOP Publishing Ltd.Item Pressure-induced variation of structural, elastic, vibrational, electronic, thermodynamic properties and hardness of Ruthenium Carbides(Elsevier Ltd, 2016) Harikrishnan, H.; Ajith, K.M.; Natarajan, S.; Chandra, S.; Mundachali Cheruvalath, V.Three of the five structures obtained from the evolutionary algorithm based structure search of Ruthenium Carbide systems in the stoichiometries RuC, Ru2C and Ru3C are relaxed at different pressures in the range 0-200 GPa and the pressure-induced variation of their structural, elastic, dynamical, electronic and thermodynamic properties as well as hardness is investigated in detail. No structural transition is present for these systems in this pressure range. RuC-Zinc blende is mechanically and dynamically unstable close to 100 GPa. RuC-Rhombohedral and Ru3C-Hexagonal retain mechanical and dynamical stability up to 200 GPa. For all three systems the electronic bands and density of states spread out with pressure and the band gap increases with pressure for the semiconducting RuC-Zinc blende. From the computed IR spectrum of RuC-Zinc blende at 50 GPa it is noted that the IR frequency increases with pressure. Using a semi-empirical model for hardness it is estimated that hardness of all three systems consistently increases with pressure. The hardness of RuC-Zinc blende increases towards the superhard regime up to the limiting pressure of its mechanical stability while that of RuC-Rhombohedral becomes 30 GPa at the pressure of 150 GPa. © 2016 Elsevier Ltd. All rights reserved.Item Microwave assisted growth of stannous ferrite microcubes as electrodes for potentiometric nonenzymatic H2O2 sensor and supercapacitor applications(Elsevier Ltd, 2016) Bindu, K.; Sridharan, K.; Ajith, K.M.; Lim, H.N.; Nagaraja, H.S.Electrochemical sensors and supercapacitors are two noteworthy applications of electrochemistry. Herein, we report the synthesis of SnFe2O4 microcubes and Fe2O3 nanorods through a facile microwave assisted technique which are employed in fabricating the electrodes for nonenzymatic hydrogen peroxide (H2O2) sensor and supercapacitor applications. SnFe2O4 microcubes exhibited an enhanced specific capacitance of 172 Fg?1 at a scan rate of 5 mVs?1 in comparison to Fe2O3 nanorods (70 Fg?1). Furthermore, the H2O2 sensing performance of the fabricated SnFe2O4 electrodes through chronopotentiometry studies in 0.1 M PBS solution (at pH 7) with a wide linear range revealed a good sensitivity of 2.7 mV ?M?1 ?g?1 with a lowest detection limit of 41 nM at a signal-to-noise ratio of 3. These results indicate that SnFe2O4 microcubes are excellent materials for the cost effective design and development of efficient supercapacitors as well as nonenzymatic sensors. © 2016 Elsevier LtdItem Micro and nanoindentation analysis of porous anodic alumina prepared in oxalic and sulphuric acid(Elsevier Ltd, 2016) Ramana Reddy, P.R.; Ajith, K.M.; Udayashankar, N.K.In this article, the mechanical behavior of porous anodic alumina (PAA) structures obtained from two different electrolytes (oxalic and sulphuric acids) was investigated using micro and nanoindentation techniques. Regularity ratio (RR) of PAA structures was calculated using WSxM software and it was found that strength of the PAA structures varies with the RR of the pores. Micro hardness of the PAA structures was studied using 0.98, 9.8 N loads and it was observed that surface ring cracks were generated for 9.8 N load in oxalic acid. PAA structures formed in sulphuric acid exhibits an extremely high hardness of 7.5 GPa and Young's modulus as 146.5 GPa compared with oxalic acid due to low porosity. Results indicate that the indentation modulus and hardness of the PAA structures decrease with increasing pore size. Further the effect of porosity and regularity ratio of pores on mechanical properties of PAA structures was studied in detail. © 2016 Elsevier Ltd and Techna Group S.r.l.