Graphene and nano-diamond synthesis in expansions of molten liquid carbon

Ileri, Nazar; Goldman, Nir

doi:10.1063/1.4899071

Title: Graphene and nano-diamond synthesis in expansions of molten liquid carbon

Journal Article · Wed Oct 29 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4899071· OSTI ID:1466947

Ileri, Nazar ^[1];

^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate

Despite their widespread use in high-pressure experiments, little is known about the physical and chemical properties of carbon-containing materials as they expand and cool to ambient conditions. As a result, interpretation of experiments can rely on use of unconstrained models with poor accuracy for the ensuing equation of state properties and final chemical products. To this end, we use quantum simulations to study the free expansion and cooling of carbon from metallic liquid states achieved during shock compression. Expansions from three different sets of shock conditions yielded of a variety of chain and ring structures. We then quantify the relative amounts of graphite-like and diamond-like particles formed during cooling and equilibration. Here, we observe that for all cases, graphene sheets are the majority product formed with more extreme initial conditions producing increasingly larger amounts of diamond particles. Our results can address key needs for future meso-scale models of experiments, where knowledge of material properties and chemical end products can have a pronounced effect on interpreting experimental observables.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; 12-ERD-052

OSTI ID:: 1466947

Alternate ID(s):: OSTI ID: 1224261

Report Number(s):: LLNL-JRNL-656972; JCPSA6; 777683

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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