Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds

ABSTRACT

The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic constants and moduli, Debye temperature, Poisson’s ration, Pugh’s ratio, elastic anisotropy factors, and minimum thermal conductivities have been predicted to understand the mechanical behavior of these ternary compounds. The mechanical anisotropy is discussed via several anisotropy indices and two-dimensional (2D) surface constructions. We observe that all compounds ought to be classified as ductile materials and exhibit elastically anisotropy. Their mechanical and dynamical stability is confirmed via the calculated elastic constants and phonon dispersion curves, respectively. This work should provide a useful guide for designing ternary boride materials that have excellent thermoelectric performance.

KEYWORDS:

• NbRuB
• NbOsB
• TaRuB
• mechanical properties
• phonon properties
• minimum thermal conductivity

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Haci Ozisik http://orcid.org/0000-0002-4011-1720

Additional information

Funding

This work has been supported by Research Fund of the Aksaray University. Project Number: 2016-037.