Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations
LUO Fen1, CHENG Yan1, JI Guang-Fu2, CHEN Xiang-Rong1,3
1Institute of Atomic and Molecular Physics, School of Physical Science and Technology, Sichuan University, Chengdu 6100642International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations
LUO Fen1, CHENG Yan1, JI Guang-Fu2, CHEN Xiang-Rong1,3
1Institute of Atomic and Molecular Physics, School of Physical Science and Technology, Sichuan University, Chengdu 6100642International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
摘要The pressure induced phase transitions of RuB2 from the OsB2-type structure to the ReB2-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 18.6GPa. We predict the phase transition from the OsB2-type RuB2 to the ReB2-type RuB2 at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Grüneisen parameter on pressure and temperature for OsB2-type RuB2 and ReB2-type RuB2 are also investigated.
Abstract：The pressure induced phase transitions of RuB2 from the OsB2-type structure to the ReB2-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 18.6GPa. We predict the phase transition from the OsB2-type RuB2 to the ReB2-type RuB2 at high temperatures for the first time. The dependences of the heat capacity, thermal expansion coefficient, and the Grüneisen parameter on pressure and temperature for OsB2-type RuB2 and ReB2-type RuB2 are also investigated.
LUO Fen;CHENG Yan;JI Guang-Fu;CHEN Xiang-Rong;. Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations[J]. 中国物理快报, 2009, 26(9): 97101-097101.
LUO Fen, CHENG Yan, JI Guang-Fu, CHEN Xiang-Rong,. Phase Transition and Thermodynamics of Ruthenium Diboride via First-Principles Calculations. Chin. Phys. Lett., 2009, 26(9): 97101-097101.
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2009, Vol. 26 
