Pressure-induced transformation path of graphite to diamond
Physical Review Letters, 1995•APS
Using constant-pressure ab initio molecular dynamics we have simulated the conversion of
carbon from graphite to diamond under high pressure. We found that the transformation path
proceeds through sliding of graphite planes into an unusual orthorhombic stacking, from
which an abrupt collapse and buckling of the planes leads to both cubic and hexagonal
forms of diamond in comparable proportions. The mutual orientation of the initial and final
phases is in agreement with that of shock-wave experiments.
carbon from graphite to diamond under high pressure. We found that the transformation path
proceeds through sliding of graphite planes into an unusual orthorhombic stacking, from
which an abrupt collapse and buckling of the planes leads to both cubic and hexagonal
forms of diamond in comparable proportions. The mutual orientation of the initial and final
phases is in agreement with that of shock-wave experiments.
Abstract
Using constant-pressure ab initio molecular dynamics we have simulated the conversion of carbon from graphite to diamond under high pressure. We found that the transformation path proceeds through sliding of graphite planes into an unusual orthorhombic stacking, from which an abrupt collapse and buckling of the planes leads to both cubic and hexagonal forms of diamond in comparable proportions. The mutual orientation of the initial and final phases is in agreement with that of shock-wave experiments.
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