M MANJULA
Articles written in Bulletin of Materials Science
Volume 41 Issue 1 February 2018 Article ID 0019
M MANJULA M SUNDARESWARI E VISWANATHAN
Structural, electronic, mechanical and thermodynamic properties of Rh$_3$Zr$_x$V$_{1−x}$ and Rh$_3$Hf$_x$V$_{1−x} ($x = 0$, 0.125, 0.25, 0.75, 0.875 and 1) combinations are investigated by means of first-principles calculations based on the density functional theory within the generalized gradient approximation. Here, Rh$_3$V is chosen as the parent binary compound and the doping elements are zirconium and hafnium with the above-mentioned concentrations. The calculated lattice parameters and elastic modulus of binary Rh$_3$Hf, Rh$_3$V and Rh$_3$Zr are in good agreement with the available experimental and other theoretical results. In this study, the following ternary materials viz., Rh$_3$Zr$_{0.75}$V$_{0.25}$, Rh$_3$Hf$_{0.25}$V$_{0.75}$ and Rh$_3$Hf$_{0.75}$V$_{0.25}$ are found to be brittle/more brittle than the parent binary compound Rh$_3$V, whereas the other ternary combinations, namelyRh$_3$Zr$_{0.125}$V$_{0.875}$, Rh$_3$Zr$_{0.25}$V$_{0.75}$, Rh$_3$Zr$_{0.875}$V$_{0.125}$, Rh$_{3}Hf$_{0.125}$V$_{0.875}$ and Rh$_3$Hf$_{0.875}$V$_{0.125}$ are found to be more ductilethanRh3V. The more brittle ternary combination, namely Rh$_3$Hf$_{0.75}$V$_{0.25}$ ($B = 229.32$ GPa) has the maximum Young’s modulus,shear modulus and hardness values; whereas the more ductile ternary Rh$_3$Zr$_{0.25}$V$_{0.75}$ combination ($B = 243.54$ GPa) is found to have the least values of Young’s modulus, shear modulus and hardness. The band structure, density of stateshistograms and charge density plots are drawn and discussed. Computed Debye temperature (θD), Grüneisen parameter ($\zeta$) and melting temperature ($T_{\rm m}$) of the parent binary compound Rh$_3$V, the more brittle Rh$_3$Hf$_{0.75}V$_{0.25}$ combination and themore ductile Rh$_3$Zr$_{0.25}$V$_{0.75}$ combination are given by (895 K, 1.3491, 2788 K), (790 K, 1.2701, 2736K) and (698 K, 1.7972, 2529 K), respectively.
Volume 45 All articles Published: 29 August 2022 Article ID 0167
Revealing enhanced thermoelectric performance of tin-bismuth-telluride materials
M MUTHUMARI M MANJULA K PRADHEEPA MALIK MAAZA PANDIYARASAN VELUSWAMY
A tin–bismuth–telluride material was confirmed as an efficient and harmless material in thermoelectric
applications by the results obtained from the density functional theory. The calculations were carried out using the FPLAPW method with
Wien2k code. This is the classic thermoelectric material used in refrigeration and thermoelectric generators due to its high Seebeck
coefficient value and low thermal conductivity. Here Tin is replaced in parent SnTe by bismuth as various doping concentrations.
The spin-orbit coupling was used in both electronic and thermoelectric properties calculations. Also we discussed mechanical
properties of Sn$_{(1–x)}$Bi$_x$Te (
Volume 46, 2023
All articles
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
Click here for Editorial Note on CAP Mode
© 2022-2023 Indian Academy of Sciences, Bengaluru.