%0 Journal Article
%A Zhao, Hui-Yan
%A Wang, Jing
%A Su, Xiu-Jie
%A Zhang, Dong-Bo
%A Liu, Ying
%D 2014
%T Ice Carbons
%U https://acs.figshare.com/articles/journal_contribution/Ice_Carbons/2231539
%R 10.1021/jp5080048.s001
%2 https://acs.figshare.com/ndownloader/files/3867469
%K oxygen nets
%K carbon phases
%K ice CarbonsOn
%K bulk modulus
%K superhard materials
%K tP 12 superdense carbon allotropes
%K hardness 94.1 GPa
%K 1.4 GPa
%K carbon structures
%K ice phases
%K sp 3
%X On
the basis of the topologically distinct oxygen nets of crystalline
ice phases, a series of carbon structures with sp3 bonding
are constructed. Five new low-energy polymorphous phases of carbon,
named “ice carbons”, are predicted by using the first-principles
calculations. Their hardnesses are about 88.5–98.5% that of
diamond, indicating that these new carbon phases are superhard materials.
In particular, the new “iceIII-carbon”
has the highest hardness 94.1 GPa that only 1.4 GPa smaller than that
of diamond. Moreover, it also has slightly lower bulk modulus, which
display similar properties with hP3, tI12, and tP12 superdense carbon allotropes.
%I ACS Publications