The Implications of Pressure on Electronic, Magnetic, Mechanical, and Elastic Properties of Cobalt and Cobalt Hydride: D
- PDF / 2,116,898 Bytes
- 11 Pages / 595.276 x 790.866 pts Page_size
- 85 Downloads / 160 Views
ORIGINAL PAPER
The Implications of Pressure on Electronic, Magnetic, Mechanical, and Elastic Properties of Cobalt and Cobalt Hydride: DFT Calculation N. Merabet 1 & A. Abdiche 2,3 & R. Riane 4 & R. Khenata 3 & W. K. Ahmed 5 & S. Bin Omran 6 Received: 1 March 2020 / Accepted: 10 June 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this paper, we have studied the impact of the pressure on the magnetic, elastic, and mechanical properties of the cobalt Co and cobalt hydride CoH using the full-potential linearized augmented plane wave (FPLAPW) method within the generalized gradient approximation (GGA). The obtained results show an excellent agreement with the available experimental and theoretical data at zero pressure, whereas for pressures up to 20 GPa, the results obtained are considered the first quantitative theoretical prediction for cobalt and cobalt hydride. The calculated electronic properties and spin magnetic moment proved that the metallic and ferromagnetic aspects are preserved for both Co and CoH under different pressure values. Moreover, the results achieved for the elastic constants Cij and the mechanical properties (bulk modulus B, shear modulus G, Young’s modulus Y, and Poisson’s ratio ν) verified that studied systems are mechanically stable under the tested pressure range. Besides, the discussed results reveal the enhancement in the ductility for both Co and CoH with increasing pressure. Keywords Mechanical properties . Pressure effect . DFT . CoH . Magnetic properties
1 Introduction Over the past decades, the main capacity that transition metals to form in the presence of solid hydrogen solutions attracted particular attention of a massive number of studies conducted by many researchers, as theoretically [1–5] and experimentally [6–8] for storing hydrogen, where the Cobalt is the
* A. Abdiche [email protected] 1
Department of Physics, University of Sidi-Belabes, 22000, Sidi-Belabes, Algeria
2
Department of Electrical Engineering, University of Tiaret, 14000 Tiaret, Algeria
3
Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara, Algeria
4
Department of Material Sciences, University of Ibn Khaldoun, 14000 Tiaret, Algeria
5
Mechanical Department, College of Engineering, UAE University, Al Ain, UAE
6
Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
predominant due to its strong ferromagnetic properties with very high Curie temperature (1388 K) [9]. Recently, some cobalt compounds such as perovskite [10], oxyborate single crystals [11], rhombohedral crystals [12], ludwigite single crystals [13], nanoplates [14], and polycrystalline rare earth cobalties [15] have attracted considerable attentions from researchers. Some of researchers also focused on studying the effect of temperature on some properties of the compounds that cobalt enters into its composition [16, 17]. On the other side, the magnetic property o
Data Loading...
