Elastic constants and anisotropy of RuB2 under pressure

doi:10.1088/1674-1056/19/2/027101

Abstract The structural, elastic constants and anisotropy of RuB₂ under pressure are investigated by first-principles calculations based on the plane wave pseudopotential density functional theory method within the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation. The results accord well with the available experimental and other theoretical data. The elastic constants, elastic anisotropy, and Debye temperature $\varTheta$ as a function of pressure are presented. It is concluded that RuB₂ is brittle in nature at low pressure, whereas it becomes ductile at higher pressures. An analysis for the calculated elastic constant has been made to reveal the mechanical stability of RuB₂ up to 100~GPa.

Keywords: elastic properties density functional theory RuB₂

Received: 03 June 2009
Revised: 27 July 2009
Accepted manuscript online:

PACS:	74.25.Ld	(Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation)
	62.20.D-	(Elasticity)
	71.45.Gm	(Exchange, correlation, dielectric and magnetic response functions, plasmons)
	63.70.+h	(Statistical mechanics of lattice vibrations and displacive phase transitions)
	62.50.-p	(High-pressure effects in solids and liquids)
	74.70.Ad	(Metals; alloys and binary compounds)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10776022).

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Luo Fen(罗雰), Fu Min(傅敏), Ji Guang-Fu(姬广富), and Chen Xiang-Rong (陈向荣) Elastic constants and anisotropy of RuB₂ under pressure 2010 Chin. Phys. B 19 027101

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Elastic constants and anisotropy of RuB₂ under pressure