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Title: Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory

Journal Article · · Proceedings of the National Academy of Sciences of the United States of America
 [1];  [2];  [3]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Dalhousie Univ., Halifax, NS (Canada)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Davis, CA (United States)
+ Show Author Affiliations

At high pressure and temperature, the phase diagram of elemental carbon is poorly known. We present predictions of diamond and BC8 melting lines and their phase boundary in the solid phase, as obtained from first-principles calculations. Maxima are found in both melting lines, with a triple point located at ≈ 850 GPa and ≈ 7,400 K. Our results show that hot, compressed diamond is a semiconductor that undergoes metalization upon melting. In contrast, in the stability range of BC8, an insulator to metal transition is likely to occur in the solid phase. Close to the diamond/liquid and BC8/liquid boundaries, molten carbon is a low-coordinated metal retaining some covalent character in its bonding up to extreme pressures. Lastly, our results provide constraints on the carbon equation of state, which is of critical importance for devising models of Neptune, Uranus, and white dwarf stars, as well as of extrasolar carbon-rich planets.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1348999
Report Number(s):
UCRL-JRNL-216286
Journal Information:
Proceedings of the National Academy of Sciences of the United States of America, Vol. 103, Issue 5; ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 126 works
Citation information provided by
Web of Science

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Progress in the Theory of Dense Strongly Coupled Plasmas journal November 2010
Ab initio dielectric response function of diamond and other relevant high pressure phases of carbon journal November 2019
Electronic and structural transitions in dense liquid sodium journal September 2007
The Chemical Imagination at Work in Very Tight Places journal July 2007
Tetrahedral Clustering in Molten Lithium under Pressure journal August 2008
Generation of various carbon nanostructures in water using IR/UV laser ablation journal March 2013
Properties of B 4 C in the shocked state for pressures up to 1.5 TPa journal May 2017
State-of-the-art models for the phase diagram of carbon and diamond nucleation journal August 2008
The Chemical Imagination at Work inVery Tight Places journal May 2007
A metallic carbon consisting of helical carbon triangle chains journal May 2014
Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures journal January 2012
Ultrafast Melting of Carbon Induced by Intense Proton Beams journal December 2010
Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite journal May 2018
Short-wavelength free-electron laser sources and science: a review text January 2017
Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression text January 2008
Electronic and Structural Transitions in Dense Liquid Sodium. journal December 2007
Evidence for a glassy state in strongly driven carbon journal June 2014
Diamond spheres for inertial confinement fusion journal September 2009
Shock-Wave Exploration of the High-Pressure Phases of Carbon journal December 2008
A low-surface energy carbon allotrope: the case for bcc-C 6 journal January 2015
Powder diffraction from solids in the terapascal regime journal November 2012
Physical and chemical transformations of highly compressed carbon dioxide at bond energies journal January 2013
Laser-shock compression of diamond and evidence of a negative-slope melting curve journal March 2007
Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors journal January 2013
Melting temperature of diamond and cubic boron nitride at 15 gigapascals journal November 2019
Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression journal May 2008
Denser than diamond: Ab initio search for superdense carbon allotropes journal May 2011
Giant lattice expansion by quantum stress and universal atomic forces in semiconductors under instant ultrafast laser excitation journal January 2017
Melting temperature of diamond at ultrahigh pressure journal November 2009
From microjoules to megajoules and kilobars to gigabars: Probing matter at extreme states of deformation journal September 2015
Short-wavelength free-electron laser sources and science: a review journal October 2017
State-of-the-art models for the phase diagram of carbon and diamond nucleation text January 2008

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75 CONDENSED MATTER PHYSICS
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