Elastic and mechanical properties of Osmium Diboride under high pressure

Authors

  • Anas Shitu Anas School of Sciences, Noida International University, Greater Noida, India Author
  • Tanveer Ahmad Wani School of Sciences, Noida International University, Greater Noida, India Author https://orcid.org/0000-0001-5582-6190
  • Geetha Bhavani School of Sciences, Noida International University, Greater Noida, India Author https://orcid.org/0000-0003-0258-5930
  • B. Prabhakar School of Sciences, Noida International University, Greater Noida, India Author
  • Ravi Shanker Ahuja School of Sciences, Noida International University, Greater Noida, India Author https://orcid.org/0009-0003-6441-6232
  • Mohammad Aslam School of Sciences, Noida International University, Greater Noida, India Author
  • Mohd Umair School of Sciences, Noida International University, Greater Noida, India Author
  • Tara Prasad School of Sciences, Noida International University, Greater Noida, India Author

DOI:

https://doi.org/10.62638/ZasMat1182

Abstract

The approach towards designing superhard materials incorporates the lighter elements like Boron, Carbon and Nitrogen. With the application of developed DFT theoretical formalism, the calculation of the single crystal elastic constants for Osmium Diboride OsB2 under High Pressure from first principle calculations are described in this paper. The calculated mechanical properties using Voigt and Reuss approximation for Bulk (B), Young (E) and Shear Modulus (G) (in kbar) and Poisson ratio (n) for different pressure ranges (0to 200 GPa) have been reported.

Keywords:

DFT; OsB2; Pressure
Supporting Agencies
We acknowledge National Supercomputing Mission (NSM) for providing computing resources of ‘PARAM Porul’ at NIT Trichy, which is implemented by C-DAC and supported by the Ministry of Electronics and Information Technology (MeitY) and Department of Science and Technology (DST), Government of India. We also acknowledge the funding agency ‘Anjaney food Pvt Ltd Mumbai’ for supporting this research project

References

Cumberland, R. W., M. B. Weinberger, J. J. Gilman, S. M. Clark, S. H. Tolbert, and R. B. Kaner. "Osmium Diboride, An Ultra-Incompressible, Hard Material." Journal of the American Chemical Society 127 (2005): 7264-7265. https://doi.org/10.1021/ja043806y. DOI: https://doi.org/10.1021/ja043806y

Hebbache, M., L. Stuparević, and D. Živković. "A New Superhard Material: Osmium Diboride OsB2." Solid State Communications 139 (2006): 227-231. https://doi.org/10.1016/j.ssc.2006.05.041. DOI: https://doi.org/10.1016/j.ssc.2006.05.041

Kempter, C. P., and R. J. Fries. "Crystallography of the Ru–B and Os–B Systems." The Journal of Chemical Physics 34 (1961): 1994–1995. https://doi.org/10.1063/1.1731807. DOI: https://doi.org/10.1063/1.1731807

Roof, R. B., and C. P. Kempter. "New Orthorhombic Phase in the Ru–B and Os–B Systems." The Journal of Chemical Physics 37 (1962): 1473–1476. https://doi.org/10.1063/1.1733309. DOI: https://doi.org/10.1063/1.1733309

Xie, Z., R. G. Blair, N. Orlovskaya, D. A. Cullen, and P. E. Andrew. "Thermal Stability of Hexagonal OsB2." Journal of Solid State Chemistry 99 (2014): 4057–4065. https://doi.org/10.1111/jace.14434. DOI: https://doi.org/10.1016/j.jssc.2014.07.035

Zhao, S., Y. Yang, J. Lu, W. Wu, S. Sun, Xi Li, X. Zhao, S. Cao, J. Zhang, and W. Ren. "Carbon-Rich Superhard Ruthenium Carbides from First-Principles." Materials and Design 117 (2017): 353-362. https://doi.org/10.1016/j.matdes.2016.12.094. DOI: https://doi.org/10.1016/j.matdes.2016.12.094

Fine, M. E., L. D. Brown, and H. L. Marcus. "Elastic Constants versus Melting Temperature in Metals." Scripta Metallurgica 18 (1984): 951-956. https://doi.org/10.1016/0036-9748(84)90267-9. DOI: https://doi.org/10.1016/0036-9748(84)90267-9

Wani, T. A., A. Maaruf, and M. Shiraz. "First Principles Calculations of Thermodynamic Properties of OsB2." Materials Today: Proceedings 28 (2020): 23-27. https://doi.org/10.1016/j.matpr.2019.12.173. DOI: https://doi.org/10.1016/j.matpr.2019.12.173

Pugh, S. F. "Relations Between the Elastic Moduli and the Plastic Properties of Polycrystalline Pure Metals." Taylor & Francis 45 (1954): 823-843. https://doi.org/10.1080/14786440808520496. DOI: https://doi.org/10.1080/14786440808520496

Wani, T. A., and B. K. Das. "First Principles Calculations of Thermodynamic Properties of ZrB2." Archives of Thermodynamics 39 (2018): 113-124. https://doi.org/10.1515/aoter-2018-0032.

Monkhorst, H. J., and J. D. Pack. "Special Points for Brillouin-Zone Integrations." Physical Review B 13 (1976): 5188-5192. https://doi.org/10.1103/PhysRevB.13.5188. DOI: https://doi.org/10.1103/PhysRevB.13.5188

Tyuterev, V. G., and N. Vast. "Murnaghan’s Equation of State for the Electronic Ground State Energy." Computational Materials Science 38 (2006): 350-353. https://doi.org/10.1016/j.commatsci.2005.08.012. DOI: https://doi.org/10.1016/j.commatsci.2005.08.012

Obi-Egbedi, N. O., and I. B. Obot. "Adsorption Behavior and Corrosion Inhibitive Potential of Xanthese on Mild Steel/Sulfuric Acid Interface." Arabian Journal of Chemistry 5 (1) (2012): 121-133. https://doi.org/10.1016/j.arabjc.2010.08.004. DOI: https://doi.org/10.1016/j.arabjc.2010.08.004

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Published

21-09-2024

Issue

Vol. 65 No. 3 (2024)

Section

Scientific paper

License

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This work is licensed under a Creative Commons Attribution 4.0 International License.

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