Structural stability of ultra-incompressible Mo2B: A combined experimental and theoretical study

Sekar, M and Chandra Shekar, N V and Appalakondaiah, S and Shwetha, G and Vaitheeswaran, G and V, Kanchana (2016) Structural stability of ultra-incompressible Mo2B: A combined experimental and theoretical study. Journal of Alloys and Compounds, 654. pp. 554-560. ISSN 0925-8388

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In the present work, we report a combined experiment and theoretical study on high pressure structural stability of Al2Cu type- Mo2B up to ∼40 GPa. Experiments using rotating anode x-ray source indicate that the ground state tetragonal structure of Mo2B (space group I4/mcm) to be stable up to the highest pressure studied. In addition, the experimental results were complemented by first principles density functional calculations within the projector augmented wave method. The calculated structural parameters are in excellent agreement with present experiments as well as previous reports. The estimated bulk modulus using Birch-Murnaghan equation of state from both experiment (302 GPa) and theory (310 GPa) reveals the ultra-incompressible nature of Mo2B. The much higher bulk modulus of this semi boride as compared to elemental Mo is discussed in terms of Mo-Mo bond distance in their crystal structures. The calculated electronic structure of Mo2B shows a strong Fermi surface nesting along P-P direction, which might also trigger lattice instability and is addressed in detail.

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Item Type: Article
Additional Information: The authors thank N. R. Sanjay Kumar, B. Shukla and T. R. Ravindran for valuable discussions. They also thank IGCAR management for their support. G V and S A acknowledge CMSD, University of Hyderabad for providing computational facilities. V K acknowledge IITH for computational facility, G S acknowledge IITH for fellowship.
Uncontrolled Keywords: transition metal semiboride; pressure; x-ray diffraction; electronic structure; structural stability; density of states; Mo2B
Subjects: Physics > Modern physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 22 Sep 2015 09:25
Last Modified: 16 Aug 2017 10:41
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