材料期刊网

The pressure induced phase transitions of RuB(2) from the OsB(2)-type structure to the ReB(2)-type structure are investigated by first-principles calculations based on the plane-wave basis set with the generalized gradient approximation for exchange and correlation. It is found that the phase transition occurs at 18.6 GPa. We predict the phase transition from the OsB(2)-type RuB(2) to the ReB(2)-type RuB(2) at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Gruneisen parameter on pressure and temperature for OsB(2)-type RuB(2) and ReB(2)-type RuB(2) are also investigated.