Shear-promoted graphite-to-diamond phase transition at the grain boundary of nanocrystalline graphite

Dezhou Guo; Kun Luo; Qi An

doi:10.1080/26941112.2024.2366807

Your Location：

Home >

Browse articles >

Shear-promoted graphite-to-diamond phase transition at the grain boundary of nanocrystalline graphite

Research Article | Updated：2025-01-22

- Shear-promoted graphite-to-diamond phase transition at the grain boundary of nanocrystalline graphite
- Functional Diamond Vol. 4, Issue 1, (2024)
- Affiliations：
  
  1. a State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology Beijing PR of China
  2. b Department of Chemical and Materials Engineering University of Nevada-Reno,Reno
  3. c Department of Materials Science and Engineering Iowa State University Ames
- Author bio：
- Funds：
- DOI：10.1080/26941112.2024.2366807
  CLC：
- Online First：17 June 2024，
  
  Published：2024
- Accepted：
Scan QR Code
Dezhou Guo, Kun Luo, Qi An. Shear-promoted graphite-to-diamond phase transition at the grain boundary of nanocrystalline graphite[J]. Functional Diamond2024, 4(1).
DOI：

Dezhou Guo, Kun Luo, Qi An. Shear-promoted graphite-to-diamond phase transition at the grain boundary of nanocrystalline graphite[J]. Functional Diamond2024, 4(1). DOI： 10.1080/26941112.2024.2366807.

摘要

Abstract

High pressure has traditionally been considered essential for the transformation of graphite into diamond. However

reducing the transition pressure required for this graphite-to-diamond (G2D) conversion holds significant appeal in both scientific research and engineering applications. In this study

we conducted large-scale molecular dynamics (MD) simulations using an environment-dependent interaction potential (EDIP) to examine the shear deformation of nanocrystalline graphite (n-graphite) with a grain size of approximately 6.5 nm. We discovered that the G2D transition pressure in n-graphite can be reduced to 2–3 GPa

significantly lower than the ∼90 GPa uniaxial stress required in crystalline graphite. This reduction is primarily due to concentrated local shear stresses at grain boundaries (GBs)

which induce substantial rotations of graphite layers. These rotations facilitate the initial formation of diamond bonds at sites of pre-existing imperfections at the GBs

assisted by shear. Once initiated at the GBs

the G2D transition rapidly propagates within grains aligned parallel to the shear components

resulting in the formation of nanocrystalline diamond. Our findings underscore the critical roles of GBs and shear stress in enabling the G2D transition in n-graphite.

关键词

Keywords

references

Sundqvist B. Carbon under pressure. Phys Rep. 2021;909(open in a new window):1–73. https://doi.org/10.1016/j.physrep.2020.12.007. (Open in a new window)Google Scholar

Fedosayev DV, Deryagin BV, Varasavskaja IG. The crystallization of diamond. Surf Coat. Technol. 1989;38(open in a new window)(1–2(open in a new window)):1–122. https://doi.org/10.1016/0257-8972(89)90127-8. (Open in a new window)Google Scholar

Mao WL, Mao H, Eng PJ, et al. Bonding changes in compressed superhard graphite. Science (80). 2003;302(open in a new window)(5644(open in a new window)):425–427. https://doi.org/10.1126/science.1089713. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Blank VD, Denisov VN, Kirichenko AN, et al. High pressure transformation of single-crystal graphite to form molecular carbon-onions. Nanotechnology. 2007;18(open in a new window)(34(open in a new window)):345601. https://doi.org/10.1088/0957-4484/18/34/345601. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Luo K, Liu B, Hu W, et al. Coherent interfaces govern direct transformation from graphite to diamond. Nature. 2022;607(open in a new window)(7919(open in a new window)):486–491. https://doi.org/10.1038/s41586-022-04863-2. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Bundy FP, Bassett WA, Weathers MS, et al. The pressure-temperature phase and transformation diagram for carbon; updated through 1994. Carbon NY. 1996;34(open in a new window)(2(open in a new window)):141–153. https://doi.org/10.1016/0008-6223(96)00170-4. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Guillou CL, Brunet F, Irifune T, et al. Nanodiamond nucleation below 2273 K at 15 GPa from carbons with different structural organizations. Carbon NY. 2007;45(open in a new window)(3(open in a new window)):636–648. https://doi.org/10.1016/j.carbon.2006.10.005. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Schindler TL, Vohra YK. A micro-Raman investigation of high-pressure quenched graphite. J Phys Condens Matter. 1995;7(open in a new window)(47(open in a new window)):L637–L642. https://doi.org/10.1088/0953-8984/7/47/001. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Dong J, Yao Z, Yao M, et al. Decompression-induced diamond formation from graphite sheared under pressure. Phys Rev Lett. 2020;124(open in a new window)(6(open in a new window)):065701. https://doi.org/10.1103/PhysRevLett.124.065701. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Irifune T, Kurio A, Sakamoto S, et al. Formation of pure polycrystalline diamond by direct conversion of graphite at high pressure and high temperature. Phys Earth Planet Int. 2004;143-144(open in a new window)(1–2(open in a new window)):593–600. https://doi.org/10.1016/j.pepi.2003.06.004. (Open in a new window)Google Scholar

Huang Q, Yu D, Xu B, et al. Nanotwinned diamond with unprecedented hardness and stability. Nature. 2014;510(open in a new window)(7504(open in a new window)):250–253. https://doi.org/10.1038/nature13381. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Bundy FP, Hall HT, Strong HM, et al. Man-made diamonds. Nature. 1955;176(open in a new window)(4471(open in a new window)):51–55. https://doi.org/10.1038/176051a0. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Fahy S, Louie SG, Cohen ML. Theoretical total-energy study of the transformation of graphite into hexagonal diamond. Phys Rev B. 1987;35(open in a new window)(14(open in a new window)):7623–7626. https://doi.org/10.1103/PhysRevB.35.7623. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Scandolo S, Bernasconi M, Chiarotti GL, et al. Pressure-induced transformation path of graphite to diamond. Phys Rev Lett. 1995;74(open in a new window)(20(open in a new window)):4015–4018. https://doi.org/10.1103/PhysRevLett.74.4015. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Khaliullin RZ, Eshet H, Kühne TD, et al. Nucleation mechanism for the direct graphite-to-diamond phase transition. Nat Mater. 2011;10(open in a new window)(9(open in a new window)):693–697. https://doi.org/10.1038/nmat3078. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Gao Y, Ma Y, An Q, et al. Shear driven formation of nano-diamonds at sub-gigapascals and 300 K. Carbon NY. 2019;146:364–368. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Sun XY, Fressengeas C, Taupin V, et al. Disconnections, dislocations and generalized disclinations in grain boundary ledges. Int J Plast. 2018;104(open in a new window):134–146. https://doi.org/10.1016/j.ijplas.2018.02.003. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Sun XY, Taupin V, Fressengeas C, et al. Continuous description of the atomic structure of grain boundaries using dislocation and generalized-disclination density fields. Int J Plast. 2016;77(open in a new window):75–89. https://doi.org/10.1016/j.ijplas.2015.10.003. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Feng H, Fang QH, Zhang LC, et al. Special rotational deformation and grain size effect on fracture toughness of nanocrystalline materials. Int J Plast. 2013;42(open in a new window):50–64. https://doi.org/10.1016/j.ijplas.2012.09.015. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Madhav Reddy K, Guo D, Lahkar S, et al. Graphite interface mediated grain-boundary sliding leads to enhanced mechanical properties of nanocrystalline silicon carbide. Materialia. 2019;7(open in a new window):100394. https://doi.org/10.1016/j.mtla.2019.100394. (Open in a new window)Google Scholar

Guo D, Song S, Luo R, et al. Grain boundary sliding and amorphization are responsible for the reverse hall-petch relation in superhard nanocrystalline boron carbide. Phys Rev Lett. 2018;121(open in a new window)(14(open in a new window)):145504. https://doi.org/10.1103/PhysRevLett.121.145504. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Ryou H, Drazin JW, Wahl KJ, et al. Below the hall–petch limit in nanocrystalline ceramics. ACS Nano. 2018;12(open in a new window)(4(open in a new window)):3083–3094. https://doi.org/10.1021/acsnano.7b07380. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Guo D, An Q. Transgranular amorphous shear band formation in polycrystalline boron carbide. Int J Plast. 2019;121(open in a new window):218–226. https://doi.org/10.1016/j.ijplas.2019.06.004. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Yano K. Mesomechanics of the α–ɛ transition in iron. Int J Plast. 2002;18(open in a new window)(11(open in a new window)):1427–1446. https://doi.org/10.1016/S0749-6419(02)00024-4. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Wulfinghoff S, Bayerschen E, Böhlke T. A gradient plasticity grain boundary yield theory. Int J Plast. 2013;51(open in a new window):33–46. https://doi.org/10.1016/j.ijplas.2013.07.001. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Li J. AtomEye: an efficient atomistic configuration viewer. Model Simul Mater Sci Eng. 2003;11(open in a new window)(2(open in a new window)):173–177. https://doi.org/10.1088/0965-0393/11/2/305. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Marks NA. Generalizing the environment-dependent interaction potential for carbon. Phys Rev B. 2000;63(open in a new window)(3(open in a new window)):035401. https://doi.org/10.1103/PhysRevB.63.035401. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Marks N. Modelling diamond-like carbon with the environment-dependent interaction potential. J Phys Condens Matter. 2002;14:2901–2927. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Thompson AP, Aktulga HM, Berger R, et al. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput Phys Commun. 2022;271(open in a new window):108171. https://doi.org/10.1016/j.cpc.2021.108171. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Justo JF, Bazant MZ, Kaxiras E, et al. Interatomic potential for silicon defects and disordered phases. Phys Rev B. 1998;58(open in a new window)(5(open in a new window)):2539–2550. https://doi.org/10.1103/PhysRevB.58.2539. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Lau DWM, McCulloch DG, Marks NA, et al. High-temperature formation of concentric fullerene-like structures within foam-like carbon: experiment and molecular dynamics simulation. Phys Rev B. 2007;75(open in a new window)(23(open in a new window)):233408. https://doi.org/10.1103/PhysRevB.75.233408. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Powles RC, Marks NA, Lau DWM. Self-assembly of Sp2-bonded carbon nanostructures from amorphous precursors. Phys Rev B. 2009;79(open in a new window)(7(open in a new window)):075430. https://doi.org/10.1103/PhysRevB.79.075430. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Suarez-Martinez I, Marks NA. Effect of microstructure on the thermal conductivity of disordered carbon. Appl Phys Lett. 2011;99(open in a new window)(3(open in a new window)):033101. https://doi.org/10.1063/1.3607872. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Suarez-Martinez I, Higginbottom PJ, Marks NA. Molecular dynamics simulations of the transformation of carbon peapods into double-walled carbon nanotubes. Carbon NY. 2010;48(open in a new window)(12(open in a new window)):3592–3598. https://doi.org/10.1016/j.carbon.2010.06.004. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Suarez-Martinez I, Marks NA. Amorphous carbon nanorods as a precursor for carbon nanotubes. Carbon NY. 2012;50(open in a new window)(15(open in a new window)):5441–5449. https://doi.org/10.1016/j.carbon.2012.07.030. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Marks NA, Lattemann M, McKenzie DR. Nonequilibrium route to nanodiamond with astrophysical implications. Phys Rev Lett. 2012;108(open in a new window)(7(open in a new window)):075503. https://doi.org/10.1103/PhysRevLett.108.075503. (Open in a new window)PubMed (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

de Tomas C, Suarez-Martinez I, Marks NA. Graphitization of amorphous carbons: a comparative study of interatomic potentials. Carbon NY. 2016;109(open in a new window):681–693. https://doi.org/10.1016/j.carbon.2016.08.024. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

de Tomas C, Aghajamali A, Jones JL, et al. Transferability in interatomic potentials for carbon. Carbon NY. 2019;155(open in a new window):624–634. https://doi.org/10.1016/j.carbon.2019.07.074. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Maras E, Trushin O, Stukowski A, et al. Global transition path search for dislocation formation in Ge on Si(001). Comput Phys Commun. 2016;205(open in a new window):13–21. https://doi.org/10.1016/j.cpc.2016.04.001. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Stukowski A. Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool. Model Simul Mater Sci Eng. 2010;18(open in a new window)(1(open in a new window)):015012. https://doi.org/10.1088/0965-0393/18/1/015012. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Mochalin VN, Shenderova O, Ho D, et al. The properties and applications of nanodiamonds. Nat Nanotech. 2012;7(open in a new window)(1(open in a new window)):11–23. https://doi.org/10.1038/nnano.2011.209. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

Schrand AM, Hens SAC, Shenderova OA. Nanodiamond particles: properties and perspectives for bioapplications. Crit Rev Solid State Mater Sci. 2009;34(open in a new window)(1–2(open in a new window)):18–74. https://doi.org/10.1080/10408430902831987. (Open in a new window)Web of Science ®(Open in a new window)Google Scholar

FULL TEXT LINK

Views

Downloads

Alert me when the article has been cited

Submit

Tools

Publicity Resources

All-solid continuous-wave Nd: YVO4-diamond intracavity Raman laser

Enhanced etching of GaN with N2 gas addition during CVD diamond growth

Research on the epitaxial direction control and mechanism of polycrystalline diamond grains

Research Progress on Silicon Vacancy Color Centers in Diamond

Research progress of spectra and properties of ultrahard carbon materials at high pressure and high temperature

Related Author

Yunpeng Cai

Yaxuan Duan

Hui Chen

Bingzheng Yan

Yaoyao Qi

Zhenxu Bai

Yulei Wang

Zhiwei Lu

Related Institution

c MQ Photonics Research Centre Department of Physics and Astronomy Macquarie University Sydney

b Hebei Key Laboratory of Advanced Laser Technology and Equipment Tianjin China

b Hebei Key Laboratory of Advanced Laser Technology and Equipment

a Center for Advanced Laser Technology Hebei University of Technology Tianjin China

c Department of Electrical Engineering Tatung University

⁰