【摘 要】
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Two novel non-isoelectronic with diamond (non-IED) B-C-O phases (tI16-B8C6O2 and mP16-B8C5O3) have been unmasked.The research of the phonon scattering spectra and the independent elastic constants under ambient pressure(AP) and high pressure (HP) proves t
【机 构】
：
College of Rare Earths,Faculty of Materials Metallurgy and Chemistry,Jiangxi University of Science a
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Two novel non-isoelectronic with diamond (non-IED) B-C-O phases (tI16-B8C6O2 and mP16-B8C5O3) have been unmasked.The research of the phonon scattering spectra and the independent elastic constants under ambient pressure(AP) and high pressure (HP) proves the stability of these non-IED B-C-O phases.Respective to the common compounds,the research of the formation enthalpies and the relationship with pressure of all non-IED B-C-O phases suggests that HP technology performed in the diamond anvil cell (DAC) or large volume press (LVP) is an important technology for synthesis.Both tI16-B8C6O2 and tI12-B6C4O2 possess electrical conductivity.mP16-B8C5O3 is a small bandgap semiconductor with a 0.530 eV gap.For aP13-B6C2O5,mC20-B2CO2 and tI18-B4CO4 are all large gap semiconductors with gaps of 5.643 eV,6.113 eV,and 7.105 eV,respectively.The study on the relationship between band gap values and pressure of these six non-lED B-C-O phases states that tI16-B8C6O2 and tI12-B6C4O2 maintain electrical conductivity,mC20-B2CO2 and tI18-B4CO4 have good bandgap stability and are less affected by pressure.The stress-strain simulation reveals that the max strain and stress of 0.4 GPa and 141.9 GPa respectively,can be sustained by tI16-B8C6O2.Studies on their mechanical properties shows that they all possess elasticity moduli and hard character.And pressure has an obvious effect on their mechanical properties,therein toughness of tI12-B6C4O2,aP13-B6C2O5,mC20-B2CO2 and tI18-B4CO4 all increases,and hardness of mP16-B8C5O3 continue to strengthen during the compression.With abundant hardness characteristics and tunable band gaps,extensive attention will be focused on the scientific research of non-IED B-C-O compounds.
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