The R3-carbon allotrope: a pathway towards glassy carbon under high pressure
2013 (English)In: Scientific Reports, ISSN 2045-2322, Vol. 3, 1877- p.Article in journal (Refereed) Published
Pressure-induced bond type switching and phase transformation in glassy carbon (GC) has been simulated by means of Density Functional Theory (DFT) calculations and the Stochastic Quenching method (SQ) in a wide range of pressures (0-79 GPa). Under pressure, the GC experiences a hardening transition from sp-and sp(2)-type to sp(3)-type bonding, in agreement with previous experimental results. Moreover, a new crystalline carbon allotrope possessing R3 symmetry (R3-carbon) is predicted using the stochastic SQ method. The results indicate that R3-carbon can be regarded as an allotrope similar to that of amorphous GC. Avery small difference in the heat of formation and the coherence of the radial and angular distribution functions of GC and the R3-carbon structure imply that small perturbations to this crystalline carbon allotrope may provide another possible amorphization pathway of carbon besides that of quenching the liquid melt or gas by ultra-fast cooling.
Place, publisher, year, edition, pages
2013. Vol. 3, 1877- p.
IdentifiersURN: urn:nbn:se:kth:diva-124288DOI: 10.1038/srep01877ISI: 000319313300003ScopusID: 2-s2.0-84878658033OAI: oai:DiVA.org:kth-124288DiVA: diva2:634897
FunderSwedish Research Council
QC 201307022013-07-022013-06-282013-07-02Bibliographically approved