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| 1 | Strongly correlated intermetallic rare-earth monoaurides(Ln-Au):Ab-initio study显示文摘In this paper, we explored the structural, elastic and mechanical properties of the strongly correlated electron systems, intermetallic Ln-Au(Ln = Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) in cubic structure,using PF-LAPW method within the density functional theory. Structural properties of these intermetallics were investigated by treating the exchange-correlation potential with the GGA-PBE, GGA-PBEsol and GGA + U. The effectiveness of the U for the structural properties as compared to other methods confirms the strong correlated nature of these compounds and the calculated lattice constants endorse the divalency of Yb. The results demonstrate the stable cubic CsCl structure of these compounds. Bulk modulus, Young's modulus, shear modulus, B/G ratio, Cauchy pressure, Poisson's ratio, anisotropic ratio,Kleinman parameters and Lame's coefficients were studied using the PBEsol to evaluate their importance in various types of engineering applications. The most prominent features of these compounds are their ductility, very high melting points, resistance to corrosion, and anisotropic nature. | Sardar Ahmad M.Shafiq Rashid Ahmad S.Jalali-Asadabadi Iftikhar Ahmad | 2018 | Journal of Rare Earths2018，36，10： | 2 |
| 2 | First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure显示文摘Structural, elastic, electronic and optical properties of zinc-chalcogenides(viz. ZnX, X=S, Se and Te)are studied in zinc-blende structure under hydrostatic pressure using the full-potential linearized augmented plane wave method. Generalized gradient approximation is used for exchange correlation potentials. Pressure-dependent lattice constants and bulk moduli are obtained using the optimization method. Young's modulus, Poisson's ratio,internal strain parameter and anisotropy are also calculated. The higher values of Young's modulus in comparison to the bulk modulus show that these materials are hard to break. Poisson's ratio is computed for the first time for these materials to the best of our knowledge and its values show higher ionic contribution in these materials. Modified Becke and Johnson(mBJ) method is used to study band gaps, density of states, dielectric function and refractive index. Electronic study shows direct band gaps convert to indirect band gaps with increasing pressure in the case of ZnS and ZnTe. We compared our results with other theoretical and experimental results. Our results are far better than other theoretical results because mBJ is the best technique to treat II–VI semiconductors. | Muhammad Bilal M.Shafiq Iftikhar Ahmad Imad Khan | 2014 | Journal of Semiconductors2014，35，7： | 1 |
| 3 | Pulsed ion beam-assisted carburizing of titanium in methane discharge显示文摘The carburizing of titanium (Ti) is accomplished by utilizing energetic ion pulses of a 1.5 kJ Mather type dense plasma focus (DPF) device operated in methane discharge. X-ray diffraction (XRD) analysis confirms the deposition of polycrystalline titanium carbide (TiC). The samples carburized at lower axial and angular positions show an improved texture for a typical (200)TiC plane. The Williamson-Hall method is employed to estimate average crystallite size and microstrains in the carburized Ti surface. Crystallite size is found to vary from ~ 50 to 100 nm, depending on the deposition parameters. Microstrains vary with the sample position and hence ion flux, and are converted from tensile to compressive by increasing the flux. The carburizing of Ti is confirmed by two major doublets extending from 300 to 390 cm-1 and from 560 to 620 cm-1 corresponding to acoustic and optical active modes in Raman spectra, respectively. Analyses by scanning electron microscopy/energy dispersive x-ray spectroscopy (SEM/EDS) have provided qualitative and quantitative profiles of the carburized surface. The Vickers microhardness of Ti is significantly improved after carburizing. | M.Shafiq M.Hassan K.Shahzad A.Qayyum S.Ahmad R.S.Rawat M.Zakaullah | 2010 | Chinese Physics B2010，19，1： | 1 |
| 4 | Nitriding molybdenum: Effects of duration and fill gas pressure when using 100-Hz pulse DC discharge technique显示文摘Molybdenum is nitrided by a 100-Hz pulsed DC glow discharge technique for various time durations and fill gas pressures to study the effects on the surface properties of molybdenum. X-ray diffractometry(XRD), scanning electron microscopy(SEM), and atomic force microscopy(AFM) are used for the structural and morphological analysis of the nitrided layers. Vickers' microhardness tester is utilized to investigate surface microhardness. Phase analysis shows the formation of more molybdenum nitride molecules for longer nitriding durations at fill gas pressures of 2 mbar and 3 mbar(1 bar = 105Pa). A considerable increase in surface microhardness(approximately by a factor of 2) is observed for longer duration(10 h) and 2-mbar pressure. Longer duration(10 h) and 2-mbar fill gas pressure favors the formation of homogeneous, smooth, hard layers by the incorporation of more nitrogen. | U.Ikhlaq R.Ahmad M.Shafiq S.Saleem M.S.Shah T.Hussain I.A.Khan K.Abbas M.S.Abbas | 2014 | Chinese Physics B2014，23，10： | 0 |
| 5 | Investigation of 50 Hz Pulsed DC Nitrogen Plasma with Active Screen Cage by Trace Rare Gas Optical Emission Spectroscopy显示文摘Optical emission spectroscopy is used to investigate the nitrogen-hydrogen with trace rare gas(4% Ar) plasma generated by 50 Hz pulsed DC discharges.The filling pressure varies from1 mbar to 5 mbar and the current density ranges from 1 mA·cm-2to 4 mA·cm-2.The hydrogen concentration in the mixture plasma varies from 0% to 80%,with the objective of identifying the optimum pressure,current density and hydrogen concentration for active species([N] and [N2])generation.It is observed that in an N2-H2gas mixture,the concentration of N atom density decreases with filling pressure and increases with current density,with other parameters of the discharge kept unchanged.The maximum concentrations of active species were found for 40% H2in the mixture at 3 mbar pressure and current density of 4 mA·cm-2. | A.SAEED A.W.KHAN M.SHAFIQ F.JAN M.ABRAR M.ZAKA-UL-ISLAM M.ZAKAULLAH | 2014 | Plasma Science and Technology2014，16，4： | 0 |
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