Abstract：
: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-B₁₆); (2) a symmetric structure (c-B₅₆) and (3) a Pmna symmetric structure (o-B₂₄ ). The calculation of the elastic constants and phonon dispersions shows that the phases are of mechanical and dynamic stability. The m-B₁₆ phase is found to transform into another new phase (the o-B₁₆ phase) when pressure exceeds 68 GPa. This might offer a new synthesis strategy for o-B₁₆ from the metastable m-B₁₆ at low temperature under high pressure, bypassing the thermodynamically stable γ-B₂₈. The enthalpies of the c-B₅₆ and o-B₂₄ phases are observed to increase with pressure. The hardness of m-B₁₆ and o-B₁₆ 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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Fan C,Li J,Wang Ldoi
10.1038/srep06786subject
Has Abstractpub_date
2014-10-27 00:00:00pages
6786issn
2045-2322pii
srep06786journal_volume
4pub_type
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