中文摘要：

The structural, elastic constants and anisotropy of RuB2 under pressure are investigated by first-principles calcula-tions 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 Θ 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.

英文摘要：

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.