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

Abstract

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.

Authors:
 [1]; ORCiD logo [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1466947
Alternate Identifier(s):
OSTI ID: 1224261
Report Number(s):
LLNL-JRNL-656972
Journal ID: ISSN 0021-9606; JCPSA6; 777683
Grant/Contract Number:  
AC52-07NA27344; 12-ERD-052
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ileri, Nazar, and Goldman, Nir. Graphene and nano-diamond synthesis in expansions of molten liquid carbon. United States: N. p., 2014. Web. doi:10.1063/1.4899071.
Ileri, Nazar, & Goldman, Nir. Graphene and nano-diamond synthesis in expansions of molten liquid carbon. United States. doi:10.1063/1.4899071.
Ileri, Nazar, and Goldman, Nir. Wed . "Graphene and nano-diamond synthesis in expansions of molten liquid carbon". United States. doi:10.1063/1.4899071. https://www.osti.gov/servlets/purl/1466947.
@article{osti_1466947,
title = {Graphene and nano-diamond synthesis in expansions of molten liquid carbon},
author = {Ileri, Nazar and Goldman, Nir},
abstractNote = {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.},
doi = {10.1063/1.4899071},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 16,
volume = 141,
place = {United States},
year = {2014},
month = {10}
}

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Cited by: 3 works
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Works referenced in this record:

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
journal, September 1998

  • Elstner, M.; Porezag, D.; Jungnickel, G.
  • Physical Review B, Vol. 58, Issue 11, p. 7260-7268
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