Elastic constants and anisotropy of RuB2 under pressure |
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| Authors: | Luo Fen Fu Min Ji Guang-Fu Chen Xiang-Rong |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China; Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy ofSciences, Shenyang 110016, China; Laboratory for Shock Wave and Detonation Physics Research, Instituteof Fluid Physics, Chinese Academy of Engineering Physics, Mianyang621900, China |
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| Abstract: | The structural, elastic constants and anisotropy ofRuB2 under pressure are investigated by first-principlescalculations based on the plane wave pseudopotential densityfunctional theory method within the local density approximation(LDA) as well as the generalized gradient approximation (GGA) forexchange and correlation. The results accord well with the availableexperimental and other theoretical data. The elastic constants,elastic anisotropy, and Debye temperature varTheta as a functionof pressure are presented. It is concluded that RuB2 is brittlein nature at low pressure, whereas it becomes ductile at higherpressures. An analysis for the calculated elastic constant has beenmade to reveal the mechanical stability of RuB2 up to 100~GPa. |
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| Keywords: | elastic properties density functional theory RuB2 |
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