Stability, elasticity and electronic structures of Co-Zr binary intermetallic compounds

ABSTRACT

The structural properties, enthalpies of formation and entropic temperatures of five stable Co-Zr intermetallics were systematically investigated by first-principles calculations. The calculated enthalpy of formation was used to measure the phase stability of the Co-Zr intermetallic compounds, and the results reveal that CoZr has the highest phase stability among these Co-Zr compounds. Considering the change of temperature, the entropic temperature T_S was used to illustrate the high-temperature stability of the Co-Zr intermetallic compounds. Additionally, the elastic constants, anisotropy indexes and Debye temperatures have been calculated. According to the calculated anisotropy indexes, CoZr₂ has the highest elastic anisotropy among the Co-Zr binary compounds. Furthermore, the bonding characteristics of these compounds have also been investigated by calculating the electronic structures.

KEYWORDS:

• First-principles
• Co-Zr alloys
• stability
• elasticity
• electronic structures

Acknowledgements

The authors want to acknowledge Prof. Jing Feng and Prof. Yonghua Duan at Kunming University of Science and Technology for their stimulating guidance. The National Natural Science Foundation of China (Grant 51361017), the Rare and Precious Metal Materials Genome Engineering Project of Yunnan Province (grant 2018ZE007) and the Natural Science Foundation of Yunnan Province (grant 2017FB081) supported this research. The European Research Council also supported this work under the ERC Advanced Grant INTELHYB (grant ERC-2013-ADG-340025).

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

C.J. Li http://orcid.org/0000-0002-9129-5611

Additional information

Funding

The National Natural Science Foundation of China [grant number 51361017], the Rare and Precious Metal Materials Genome Engineering Project of Yunnan Province [grant number 2018ZE007] and the Natural Science Foundation of Yunnan Province [grant number 2017FB081] supported this research. The European Research Council under the ERC Advanced Grant INTELHYB [grant number ERC-2013-ADG-340025].