Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness

doi:10.1088/1674-1056/abe116

Abstract Using the evolutionary methodology for crystal structure prediction, we have predicted the orthorhombic Cmcm and Pnma phases for ScB₄. The earlier proposed CrB₄-, FeB₄-, MnB₄-, and ReP₄-type structures for ScB₄ are excluded. It is first discovered that the Cmcm phase transforms to the Pnma phase at about 18 GPa. Moreover, both phases are dynamically and mechanically stable. The large bulk modulus, shear modulus, and Young's modulus of the two phases make it an optimistic low compressible material. Moreover, the strong covalent bonding nature of ScB₄ is confirmed by the ELF analysis. The strong covalent bonding contributes greatly to its stability.

Keywords: first-principles calculations high pressure transition metal borides

Received: 16 December 2020
Revised: 27 January 2021
Accepted manuscript online: 29 January 2021

PACS:	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	61.66.Fn	(Inorganic compounds)

Fund: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant Nos. 11704170 and 61705097) and the Natural Science Foundation of Shandong Province, China (Grant Nos. ZR2016AP02 and ZR2016EMP01).

Corresponding Authors: Bin-Hua Chu
E-mail: chubinhua0125@126.com

Cite this article:

Bin-Hua Chu(初斌华) and Yuan Zhao(赵元) Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness 2021 Chin. Phys. B 30 076107

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Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness

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