Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: S1.00282 : Synthesizability of Superhard Carbon by Cold Compression of Graphite
Author:
We present an efficient scheme combining Monte Carlo walk
in the space of transition pathways with molecular dynamics
simulations for predicting matter modification under high
pressure. If
crystal structure prediction is a top-interest field for
science and technology, the quest is even more exciting for
elements such as boron and carbon. While under pressure
above 15 GPa and at high temperatures (1600-2500 K) graphite is
converted into diamond, room temperature compression gives a
new superhard modification of carbon. Its nature remained
unresolved until recent theoretical investigations predicted two
candidate structures, M-Carbon and BCT4. Both structures have
comparable
physical properties and refine well the XRD data. To elucidate
the nature of the final product of graphite cold compression we
performed molecular dynamics transition path sampling simulations
and we determined the energy profile of each
transition (graphite to M-carbon and graphite to BCT4). The
intrinsic mechanism of the reconstruction and the reasons of the
favoring of one structure over the other have been determined. A
detailed picture of events of nucleation and growth during the
transition is finely reproduced. Our procedure do
not only determine the nature of a transition final product but
predicts its synthesizability under given
conditions of pressure and temperature.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.S1.282
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