• B K Godwal

Articles written in Bulletin of Materials Science

• A CCD area detector for X-ray diffraction under high pressure for rotating anode source

Details of a two-dimensional X-ray area detector developed using a charge coupled device, a image intensifier and a fibre optic taper are given. The detector system is especially optimized for angle dispersive X-ray diffraction set up using rotating anode generator as X-ray source. The performance of this detector was tested by successfully carrying out powder X-ray diffraction measurements on various materials such as intermetallics AuIn2, AuGa2, high Z material Pd and low Z scatterer adamantane (C10H16) at ambient conditions. Its utility for quick detection of phase transitions at high pressures with diamond anvil cell is demonstrated by reproducing the known pressure induced structural transitions in RbI, KI and a new structural phase transition in AuGa2 above 10 GPa. Various softwares have also been developed to analyze data from this detector.

• Electronic structure and superconductivity of MgB2

Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, 𝑐/𝑎 ratio and the bulk modulus, all of which are in excellent agreement with experiment. We obtain the mass enhancement parameter by using our calculated, $D(E_F)$ and the experimental specific heat data. The $T_c$ is found to be 37 K. We use a parametrized description of the calculated band structure to obtain the 𝑇 = 0 K values of the London penetration depth and the superconducting coherence length. The penetration depth calculated by us is too small and the coherence length too large as compared to the experimentally determined values of these quantities. This indicates the limitations of a theory that relies only on electronic structure calculations in describing the superconducting state in this material and implies that impurity effects as well as mass renormalization effects need to be included.

• On the electronic structure and equation of state in high pressure studies of solids

We discuss the high pressure behaviour of zinc as an interesting example of controversy, and of extensive interplay between theory and experiment. We present its room temperature electronic structure calculations to study the temperature effect on the occurrence of its controversial axial ratio (𝑐/𝑎) anomaly under pressure, and the related electronic topological transition (ETT). We have employed a dense 63 × 63 × 29 k-point sampling of the Brillouin zone and find that the small (𝑐/𝑎) anomaly near 10 GPa pressure persists at room temperature. A weak signature of the anomaly can be seen in the pressure–volume curve, which gets enhanced in the universal equation of state, along with that of 𝐾-point ETTs. We attribute the change of slope in the universal equation of state near 10 GPa pressure, mainly to hybridization effects. The temperature effect in fact enhances the possibility of 𝐿-point ETT. We find that the 𝐿-point ETT is very sensitive to exchange correlation terms, and hence we suggest that further refinements in the theoretical techniques are needed to resolve the controversies on the ETT in Zn.

• On the stability of rhenium up to 1 TPa pressure against transition to the bcc structure

We have carried out electronic structure total energy calculations on rhenium in the hexagonal close packed (hcp) and body centred cubic (bcc) phases, by the full potential linear muffin–tin orbital method, in order to verify the stability of the ambient pressure hcp phase against transition to the bcc structure at high pressures. As per our results, no hcp to bcc structural transition can occur up to 1 TPa pressures. Moreover, our Bain path calculations show that face centred cubic and body centred tetragonal structures are also not energetically preferred over hcp in this pressure range. The axial ratio (𝑐/𝑎) of Re changes by less than 0.33% in the pressure range studied.

• Simulation studies of atomic resolution X-ray holography

X-ray holography is a new method of structure determination based on measurement of interference of a known reference wave with an unknown object wave (containing information on atomic sites scattering the reference wave) so that phase information is preserved. Unlike X-ray diffraction, it does not demand for translational periodicity in the material. It is based on the idea similar to that of optical holography and has been tested on crystals, quasicrystals, thin films and doped semiconductors for their structure determination. In order to analyse potentials and limitations of this technique, we have carried out theoretical simulation studies on simple structures. In this paper we describe the basic algorithm of hologram generation and reconstruction of atomic positions from generated data. We illustrate this technique using Fe (bcc) single crystal as sample case to demonstrate its capabilities and limitations. Simulations were carried out on the Cu (fcc) structure and on complex structure such as the Al–Pd–Mn quasicrystal. Technical issues such as low signal to noise ratio, twin image problem etc have been discussed briefly to emphasize the need for high intensity X-ray source such as synchrotron for experiments and proper reconstruction algorithm. Finally the scope and potential of this technique have been discussed.

• # Bulletin of Materials Science

Volume 43, 2020
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Posted on July 25, 2019

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