skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Thermodynamics of diamond formation from hydrocarbon mixtures in planets

Journal Article · · Nature Communications
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Institute of Science and Technology Austria, Klosterneuberg (Austria)
  2. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
  3. University of Lyon (France); Institute of Science and Technology Austria, Klosterneuberg (Austria)

Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in shaping the interior structure and evolution of planets. With first-principles accuracy, we first estimate the melting line of diamond, and then reveal the nature of chemical bonding in hydrocarbons at extreme conditions. We finally establish the pressure-temperature phase boundary where it is thermodynamically possible for diamond to form from hydrocarbon mixtures with different atomic fractions of carbon. Notably, here we show a depletion zone at pressures above 200 GPa and temperatures below 3000 K-3500 K where diamond formation is thermodynamically favorable regardless of the carbon atomic fraction, due to a phase separation mechanism. The cooler condition of the interior of Neptune compared to Uranus means that the former is much more likely to contain the depletion zone. Our findings can help explain the dichotomy of the two ice giants manifested by the low luminosity of Uranus, and lead to a better understanding of (exo-)planetary formation and evolution.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); Engineering and Physical Sciences Research Council (EPSRC); USDOE Laboratory Directed Research and Development (LDRD) Program; European Horizon 2020
Grant/Contract Number:
AC52-07NA27344; EP/P020259/1; 19-ERD-031; 894725
OSTI ID:
2315099
Report Number(s):
LLNL-JRNL-859674; 1055535
Journal Information:
Nature Communications, Vol. 14, Issue 1; ISSN 2041-1723
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

References (60)

Abundances of the Elements journal January 1956
Deep and methane-rich lakes on Titan journal April 2019
Equatorial mountains on Pluto are covered by methane frosts resulting from a unique atmospheric process journal October 2020
Uranus evolution models with simple thermal boundary layers journal September 2016
Hazy Blue Worlds: A Holistic Aerosol Model for Uranus and Neptune, Including Dark Spots journal June 2022
Methane Planets and Their Mass–Radius Relation journal May 2015
The ice layer in Uranus and Neptune—diamonds in the sky? journal July 1981
The albedo, effective temperature, and energy balance of Neptune, as determined from Voyager data journal October 1991
Core crystallization and pile-up in the cooling sequence of evolving white dwarfs journal January 2019
Dissociation of CH4 at High Pressures and Temperatures: Diamond Formation in Giant Planet Interiors? journal October 1999
Polymerization and diamond formation from melting methane and their implications in ice layer of giant planets journal May 2009
Carbon precipitation from heavy hydrocarbon fluid in deep planetary interiors journal September 2013
Diamond formation from methane hydrate under the internal conditions of giant icy planets journal April 2021
Diamond formation in double-shocked epoxy to 150 GPa journal February 2022
Formation of diamonds in laser-compressed hydrocarbons at planetary interior conditions journal August 2017
Evidence for Crystalline Structure in Dynamically-Compressed Polyethylene up to 200 GPa journal March 2019
Dissociation of methane under high pressure journal October 2010
Hydrocarbons under Pressure: Phase Diagrams and Surprising New Compounds in the C–H System journal July 2019
Dense Hydrocarbon Structures at Megabar Pressures journal October 2016
High Pressure Hydrocarbons Revisited: From van der Waals Compounds to Diamond journal May 2019
Evolutionary construction of a formation-energy convex hull: Practical scheme and application to a carbon-hydrogen binary system journal June 2020
Dissociation of Methane into Hydrocarbons at Extreme (Planetary) Pressure and Temperature journal February 1997
Local Structure of Liquid Carbon Controls Diamond Nucleation journal August 2007
Burning plasma achieved in inertial fusion journal January 2022
Melting temperature of diamond at ultrahigh pressure journal November 2009
Carbon Phase Diagram from Ab Initio Molecular Dynamics journal October 2005
Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory journal January 2006
Modeling the Phase Diagram of Carbon journal April 2005
Inertial-confinement fusion with lasers journal May 2016
Computational methodology for solubility prediction: Application to the sparingly soluble solutes journal June 2017
Computing chemical potentials of solutions from structure factors journal September 2022
Enhancement of Protein Crystal Nucleation by Critical Density Fluctuations journal September 1997
The interiors of Uranus and Neptune: current understanding and open questions
  • Helled, Ravit; Fortney, Jonathan J.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 378, Issue 2187 https://doi.org/10.1098/rsta.2019.0474
journal November 2020
Thermal evolution of Uranus and Neptune: I. Adiabatic models journal December 2019
Explaining the low luminosity of Uranus: a self-consistent thermal and structural evolution journal January 2020
Evidence for a Dichotomy in the Interior Structures of Jupiter and Saturn from Helium Phase Separation journal January 2020
Growth model interpretation of planet size distribution journal April 2019
Interplay of high-precision shock wave experiments with first-principles theory to explore molecular systems at extreme conditions: A perspective journal June 2021
Experimental evidence for superionic water ice using shock compression journal February 2018
Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa journal June 2022
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular dynamics for open-shell transition metals journal November 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Generalized Gradient Approximation Made Simple journal October 1996
Planetary Ices and the Linear Mixing Approximation journal October 2017
Evidence for supercritical behaviour of high-pressure liquid hydrogen journal September 2020
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Parallel Multistream Training of High-Dimensional Neural Network Potentials journal April 2019
An accurate and transferable machine learning potential for carbon journal July 2020
Equation of State of Fluid Methane from First Principles with Machine Learning Potentials journal February 2019
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials journal January 2019
Computing Gibbs free energy differences by interface pinning journal September 2013
PLUMED 2: New feathers for an old bird journal February 2014
Accurate determination of crystal structures based on averaged local bond order parameters journal September 2008
Bond-orientational order in liquids and glasses journal July 1983
Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids journal February 2018
Quantum-mechanical exploration of the phase diagram of water journal January 2021
Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics journal January 2018