Extreme Metastability of Diamond and its Transformation to the BC8 Post-Diamond Phase of CarbonShow others and affiliations
2024 (English)In: The Journal of Physical Chemistry Letters, E-ISSN 1948-7185, Vol. 15, no 4, p. 1152-1160Article in journal (Refereed) Published
Abstract [en]
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental attempts, synthesis and recovery of the theoretically predicted post-diamond BC8 phase remains elusive. Through quantum-accurate multimillion atom molecular dynamics (MD) simulations, we have uncovered the extreme metastability of diamond at very high pressures, significantly exceeding its range of thermodynamic stability. We predict the post-diamond BC8 phase to be experimentally accessible only within a narrow high pressure-temperature region of the carbon phase diagram. The diamond to BC8 transformation proceeds through premelting followed by BC8 nucleation and growth in the metastable carbon liquid. We propose a double-shock compression pathway for BC8 synthesis, which is currently being explored in experiments at the National Ignition Facility.
Place, publisher, year, edition, pages
American Chemical Society (ACS) , 2024. Vol. 15, no 4, p. 1152-1160
National Category
Inorganic Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-343466DOI: 10.1021/acs.jpclett.3c03044ISI: 001156044600001PubMedID: 38269426Scopus ID: 2-s2.0-85184145622OAI: oai:DiVA.org:kth-343466DiVA, id: diva2:1837839
Note
QC 20240216
2024-02-152024-02-152024-07-04Bibliographically approved