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We have explored the mechanical properties, electronic structures and phase transition behaviors of three designed new phases for element boron from ambient condition to high-pressure of 120 GPa including (1) a  C2/c  symmetric structure ( m -B 16 ); (2) asymmetric structure ( c -B 56 ) and (3) a  Pmna  symmetric structure ( o -B 24 ). The calculation of the elastic constants and phonon dispersions shows that the phases are of mechanical and dynamic stability. The  m -B 16  phase is found to transform into another new phase (the  o -B 16  phase) when pressure exceeds 68 GPa. This might offer a new synthesis strategy for  o -B 16  from the metastable  m -B 16  at low temperature under high pressure, bypassing the thermodynamically stable  γ -B 28 . The enthalpies of the  c -B 56  and  o -B 24  phases are observed to increase with pressure. The hardness of  m -B 16  and  o -B 16  is calculated to be about 56 GPa and 61 GPa, approaching to the highest value of 61 GPa recorded for  α -Ga-B among all available Boron phases. The electronic structures and bonding characters are analyzed according to the difference charge-density and crystal orbital Hamilton population (COHP), revealing the metallic nature of the three phases.

Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study