New crystal structure and physical properties of TcB from first-principles calculations

doi:10.1088/1674-1056/24/10/106104

Abstract By combining first-principles calculations with the particle swarm optimization algorithm, we predicted a hexagonal P3m1 structure for TcB, which is energetically more favorable than the previously reported WC-type and Cmcm structures. The new phase is mechanically and dynamically stable, as confirmed by its phonon and elastic constants calculations. The calculated mechanical properties show that it is an ultra-incompressible and hard material. Meanwhile, the elastic anisotropy is investigated by the shear anisotropic factors and ratio of the directional bulk modulus. Density of states analysis reveals that the strong covalent bonding between Tc and B atoms plays a leading role in forming a hard material. Additionally, the compressibility, bulk modulus, Debye temperature, Grüneisen parameter, specific heat, and thermal expansion coefficient of TcB are also successfully obtained by using the quasi-harmonic Debye model.

Keywords: TcB structure prediction ultra-incompressible material thermodynamic properities

Received: 18 March 2015
Revised: 24 May 2015
Accepted manuscript online:

PACS:	61.66.Fn	(Inorganic compounds)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	62.20.de	(Elastic moduli)

Fund: Project supported by the Science Foundation of Baoji University of Arts and Sciences of China (Grant No. ZK11061) and the Natural Science Foundation of the Education Committee of Shaanxi Province, China (Grant Nos. 2013JK0637, 2013JK0638, and 2014JK1044).

Corresponding Authors: Zhang Gang-Tai, Yan Hai-Yan
E-mail: gtzhang79@163.com;hyyan1102@163.com

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Zhang Gang-Tai (张刚台), Bai Ting-Ting (白婷婷), Yan Hai-Yan (闫海燕), Zhao Ya-Ru (赵亚儒) New crystal structure and physical properties of TcB from first-principles calculations 2015 Chin. Phys. B 24 106104

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