Phase Transition Mechanism of Graphite to Nano-Polycrystalline Diamond Resolved by Molecular Dynamics Simulation

CHEN Guwen; XU Liang; ZHU Shengcai

doi:10.11858/gywlxb.20230663

Volume 37 Issue 4

Sep 2023

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Chinese Journal of High Pressure Physics > 2023 > 37(4): 041101.

CHEN Guwen, XU Liang, ZHU Shengcai. Phase Transition Mechanism of Graphite to Nano-Polycrystalline Diamond Resolved by Molecular Dynamics Simulation[J]. Chinese Journal of High Pressure Physics, 2023, 37(4): 041101. doi: 10.11858/gywlxb.20230663

Citation:

CHEN Guwen, XU Liang, ZHU Shengcai. Phase Transition Mechanism of Graphite to Nano-Polycrystalline Diamond Resolved by Molecular Dynamics Simulation[J]. Chinese Journal of High Pressure Physics, 2023, 37(4): 041101. doi: 10.11858/gywlxb.20230663

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Phase Transition Mechanism of Graphite to Nano-Polycrystalline Diamond Resolved by Molecular Dynamics Simulation

doi: 10.11858/gywlxb.20230663

CHEN Guwen^1
,,
XU Liang^{2,*
,
,},
ZHU Shengcai^{1,*
,
,}

1.
School of Materials, Sun Yat-Sen University, Shenzhen 518107, Guangdong, China
2.
National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, Sichuan, China

Received Date: 16 May 2023
Rev Recd Date: 11 Jun 2023

Available Online: 05 Aug 2023

Issue Publish Date: 01 Sep 2023

Abstract

Abstract

Previous studies have found that the nano-polycrystalline diamond (NPD) is harder than single crystal diamond, consequently NPD prepared from graphite has been widely studied. Previous experiments revealed that the NPD originated from graphite contains both homogeneous fine structure and lamellar structure, while the mechanism has not been fully understood. In this work, molecular dynamics simulation was carried out, in which graphite models with different interlayer spacings were built up and compressed. The results showed that the graphite under different compression conditions exhibit different phase transition behaviors, namely, lamellar diamond is obtained under martensite transformation, and fine nanodiamonds without a specific orientation are obtained under diffusive transformation. Under hydrostatic pressure, or, if the slip of the graphite layer is not limited and [002] is the maximum pressure direction, the graphite converts into lamellar cubic diamond; if the maximum pressure is in [210] or [010] direction, the phase transition product is the polycrystalline diamond; if the maximum pressure is in [002] direction, the slip of graphite layers is hindered, the product is a mixture of polycrystalline hexagonal and cubic diamond. The microscopic analysis of atomic motion reveals the formation mechanism of NPD transformed from graphite with homogeneous fine structure and lamellar structure, which is expected to provide insights for large-scale synthesis of superhard NPD.
- nano-polycrystalline,
- diamond,
- graphite,
- phase transition,
- molecular dynamics,
- high pressure and high temperature

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References(32)

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