Title: A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature

Journal Article · · Matter (Online)
 [1];  [2];  [3];  [4]; ORCiD logo [5]
  1. University of Nevada, Las Vegas, NV (United States); Sun Yat-Sen University, Guangzhou (China); OSTI
  2. Southern University of Science and Technology (SUSTech), Shenzhen (China)
  3. Jingchu University of Technology, Jingmen (China)
  4. Skolkovo Institute of Science and Technology, Moscow (Russia)
  5. University of Nevada, Las Vegas, NV (United States)
+ Show Author Affiliations

The graphite-diamond transition, under high-pressure and high-temperature conditions, has been a central subject in physical science. However, its atomistic mechanism remains under debate. Employing large-scale molecular dynamics (MD) simulations, we report a mechanism whereby the diamond nuclei in the graphite matrix propagate in two preferred directions, among which the graphite [120] is about 2.5 times faster than [001]. Consequently, cubic diamond (CD) is the kinetically favorable product, while only a few hexagonal diamonds (HDs) can exist as the twins of CDs. The coherent interface of t-(100)gr//(11-1)cd + [010]gr//[1-10]cd observed in MD simulation was confirmed by our high-resolution transmission electron microscopy experiment. This proposed mechanism not only clarifies the role of HD in graphite-diamond transition but also yields atomistic insight into strengthening synthetic diamond via microstructure engineering.

Research Organization:
University of Nevada, Las Vegas, NV (United States); University of Nevada, Reno, NV (United States)
Sponsoring Organization:
Extreme Science and Engineering Discovery Environment (XSEDE); National Natural Science Foundation of China (NSFC); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0001982
OSTI ID:
1801053
Journal Information:
Matter (Online), Journal Name: Matter (Online) Journal Issue: 3 Vol. 3; ISSN 2590-2385
Publisher:
Cell Press/ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (50)

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Crystallization of amorphous carbon at high static pressure and high temperature journal February 1988
The structure of a shock-quenched diamond journal July 1975
Structural mechanisms of rhombohedral BN transformations into diamond-like phases journal November 1996
Nanocrystalline diamond directly transformed from carbon nanotubes under high pressure journal January 2002
Shear driven formation of nano-diamonds at sub-gigapascals and 300 K journal May 2019
Distinctive mechanical properties of nano-polycrystalline diamond synthesized by direct conversion sintering under HPHT journal April 2012
Formation of pure polycrystalline diamond by direct conversion of graphite at high pressure and high temperature journal June 2004
Synthesis of nanopolycrystalline mesoporous diamond from periodic mesoporous carbon: Mesoporosity increases with increasing synthesis pressure journal March 2019
Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transitions journal September 2015
Stochastic Surface Walking Method for Structure Prediction and Pathway Searching journal February 2013
Graphite to Diamond: Origin for Kinetics Selectivity journal February 2017
Hydrogen-Bond Symmetrization Breakdown and Dehydrogenation Mechanism of FeO 2 H at High Pressure journal August 2017
Diffusionless Nucleation of Lonsdaleite and Diamond in Hexagonal Graphite under Static Compression journal January 2004
Lonsdaleite, a Hexagonal Polymorph of Diamond journal May 1967
Origin of diamonds in old enriched mantle journal July 1984
Shock-induced martensitic phase transformation of oriented graphite to diamond journal January 1991
Ultrahard polycrystalline diamond from graphite journal February 2003
Nanotwinned diamond with unprecedented hardness and stability journal June 2014
Lonsdaleite is faulted and twinned cubic diamond and does not exist as a discrete material journal November 2014
Nucleation mechanism for the direct graphite-to-diamond phase transition journal July 2011
Single crystal toroidal diamond anvils for high pressure experiments beyond 5 megabar journal September 2018
Mechanism for direct graphite-to-diamond phase transition journal August 2014
Stochastic surface walking method for crystal structure and phase transition pathway prediction journal January 2014
Material discovery by combining stochastic surface walking global optimization with a neural network journal January 2017
Ultra‐High‐Pressure, High‐Temperature Apparatus: the ``Belt'' journal February 1960
Shock‐induced martensitic transformation of highly oriented graphite to diamond journal May 1992
Superstrong micro-grained polycrystalline diamond compact through work hardening under high pressure journal February 2018
Mechanisms of martensitic transformations in boron nitride and conditions of their development journal May 2000
Formation of diamond in the Earth’s mantle journal August 2009
An ab initio study on the transition paths from graphite to diamond under pressure journal March 2013
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal December 2009
Pseudopotential total-energy study of the transition from rhombohedral graphite to diamond journal July 1986
Theoretical total-energy study of the transformation of graphite into hexagonal diamond journal May 1987
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Constant-pressure first-principles studies on the transition states of the graphite-diamond transformation journal December 1996
Ab initio study of the formation of transparent carbon under pressure journal October 2010
Superhard s p 3 carbon allotropes with odd and even ring topologies journal October 2011
Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory journal October 2018
Pressure-Induced Transformation Path of Graphite to Diamond journal May 1995
Generalized Gradient Approximation Made Simple journal October 1996
Deep Mantle Cycling of Oceanic Crust: Evidence from Diamonds and Their Mineral Inclusions journal September 2011
Hexagonal Diamonds in Meteorites: Implications journal February 1967
Nanolayered Diamond Sintered Compact Obtained by Direct Conversion from Highly Oriented Graphite under High Pressure and High Temperature journal January 2013
Hardness and deformation microstructures of nano-polycrystalline diamonds synthesized from various carbons under high pressure and high temperature journal August 2007
Transformation of graphite to lonsdaleite and diamond in the Goalpara ureilite directly observed by TEM journal March 2013
Transformation of graphite to diamond via a topotactic mechanism journal February 2014
Origin of unique microstructures in nano-polycrystalline diamond synthesized by direct conversion of graphite at static high pressure journal January 2009
The influence of the shock compression conditions on the graphite transformations into lonsdaleite and diamond journal February 2012

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36 MATERIALS SCIENCE
crystal growth
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phase transition
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