Novel ultra-incompressible phases of Ru2C
Jian Lu1, Feng Hong, Wenjun Lin
1Department of Physics, SHU-Solar E R& D Lab, Shanghai University, Shanghai 200444, People's Republic of China.
Abstract:
The crystal structures of Ru2C were extensively investigated using the structure searching method coupled with first-principles calculations. In contrast to the previously proposed P-3m1 phase, two energetically more favorable structures with space groups P-31m and P63/mmc were found, which are stable at pressure ranges of 0-32 GPa and 32-50 GPa, respectively. The dynamical stabilities of both phases at ambient and high pressures are confirmed by the phonon dispersions. Further calculations indicate that the two new predicted phases are ultra-incompressible metals due to a strong covalent Ru-C bond.
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