当前位置: X-MOL 学术J. Supercond. Nov. Magn. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
The Implications of Pressure on Electronic, Magnetic, Mechanical, and Elastic Properties of Cobalt and Cobalt Hydride: DFT Calculation
Journal of Superconductivity and Novel Magnetism ( IF 1.6 ) Pub Date : 2020-07-13 , DOI: 10.1007/s10948-020-05575-2
N. Merabet , A. Abdiche , R. Riane , R. Khenata , W. K. Ahmed , S. Bin Omran

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.



中文翻译:

压力对钴和氢化钴的电子,磁,机械和弹性性能的影响:DFT计算

在本文中,我们使用广义梯度近似(GGA)中的全势线性化增强平面波(FPLAPW)方法研究了压力对钴Co和氢化钴CoH的磁,弹性和机械性能的影响。所获得的结果与零压力下的可用实验数据和理论数据完全吻合,而对于最高20 GPa的压力,所获得的结果被认为是钴和氢化钴的第一个定量理论预测。计算得到的电子性能和自旋磁矩证明,在不同压力值下,Co和CoH的金属和铁磁方面均得以保留。此外,弹性常数C ij的结果力学性能(本体模量B,剪切模量G,杨氏模量Y和泊松比ν)证明了所研究的系统在测试压力范围内机械稳定。此外,讨论的结果揭示了Co和CoH的延展性随压力的增加而增强。

更新日期:2020-07-13
down
wechat
bug