Ultrafast transformation of graphite to diamond: An <i>ab initio</i> study of graphite under shock compression

Mundy, Christopher J.; Curioni, A.; Goldman, Nir; Kuo, I‐Feng W.; Reed, Evan J.; Fried, Laurence E.; Ianuzzi, Marcella

doi:10.1063/1.2913201

Cited by 96 publications

(86 citation statements)

References 33 publications

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“…The new phase is structurally different from the one obtained with the REBO potential, closer to a graphene-like or hexagonal diamond form. A similar structure was observed in ab inito simulations of the graphene to diamond transformation [9]. …”

Section: Isothermal Compressionssupporting

confidence: 55%

Shock-induced phase transition in diamond

Lin

Perriot

Zhakhovsky

et al. 2012

AIP Conference Proceedings

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Abstract. Shock wave propagation in diamond along the [110] crystallographic direction was simulated by molecular dynamics (MD) using the reactive empirical bond order (REBO) potential. A new regime of shock wave propagation was observed involving split elastic − elastic shock waves for the range of piston velocities between 2.0 and 4.1 km/s, and longitudinal stresses 126-278 GPa. The two-wave elastic-elastic splitting is caused by a stress-induced structural phase transition from a standard, low-pressure, to a highpressure phase of REBO diamond, which takes place in the interval of pressures below the Hugoniot elastic limit. The observed phase coexistence in the second elastic shock wave is associated with a non-monotonic longitudinal stress-strain relationship upon uniaxial compression along [110] crystallographic direction.

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Section: Isothermal Compressionssupporting

confidence: 55%

Shock-induced phase transition in diamond

Lin

Perriot

Zhakhovsky

et al. 2012

AIP Conference Proceedings

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“…Will the grain boundaries play a role in the penetrating process? Under shock wave loading, graphite may be transformed into diamond Nellis 1991, 1992;Mundy et al 2008;Pineau 2013). Will the supersonic projectile penetration cause local transformation from graphite to diamond?…”

Section: With Permissionmentioning

confidence: 98%

Fracture of graphene: a review

2015

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Fracture is one of the most prominent concerns for large scale applications of graphene. In this paper, we review some of the recent progresses in experimental and theoretical studies on the fracture behaviors of graphene, with discussions touching theoretical strength, mode I fracture toughness, mixed mode fracture, chemical fracture, irradiation fracture, dynamic fracture, impact fracture, and sonication fracture. In spite of rapid developments in experiments and simulations, there are still significant yet unresolved issues related to the fracture of graphene, examples including: (1) Can one enhance the toughness of graphene with designed topological defects? (2) How does grain size affect the strength of polycrystalline graphene? (3) How do the out-of-plane effects (e.g., wrinkle caused by external loading or curvature induced by topological defects) influence the fracture of graphene? (4) Can one develop a continuum model with the ability to capture graphene fracture with complicated modes, such as shear fracture coupled with wrinkling deformation and tear fracture? (5) How does fracture occur when tearing a polycrystalline graphene sheet? (6) Can one control the fracture behavior of graphene by combing the chemical, irradiation and stress effect? (7) How fast can cracks propagate in graphene? (8) What is the behavior of interfacial cracks in graphene, i.e., cracks along the grain boundaries or interfaces of heterogeneous structures? (9) How does a multilayer graphene membrane break under high speed impact and why such structures can absorb a large amount of kinetic energy? (10) Can one tailor/design the graphene structures with controlled fracture? The intention here is not to provide complete answers to such questions, but to draw attention from the mechanics community to them as potential research topics.

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“…several hundred atoms) force the transition to occur in a concerted manner with the ultrafast (∼ 10 −2 − 1 ps) synchronous formation of all new chemical bonds accross the entire simulation box 11,12,16 . While concerted mechanisms can be observed at shock compression [16][17][18] , the transformation under static conditions is expected to proceed via nucleation and growth.…”

mentioning

confidence: 99%

Nucleation mechanism for the direct graphite-to-diamond phase transition

et al. 2011

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Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce the graphite-to-diamond transition [1][2][3][4][5][6][7] . Furthermore, the formation of the metastable hexagonal polymorph of diamond instead of the more stable cubic diamond is favored at lower temperatures 2,5-7 . The concerted mechanism suggested in previous theoretical studies 8-12 cannot explain these phenomena. Using an ab initio quality neural-network potential 13 we performed a largescale study of the graphite-to-diamond transition assuming that it occurs via nucleation. The nucleation mechanism accounts for the observed phenomenology and reveals its microscopic origins. We demonstrated that the large lattice distortions that accompany the formation of the diamond nuclei inhibit the phase transition at low pressure and direct it towards the hexagonal diamond phase at higher pressure. The nucleation mechanism proposed in this work is an important step towards a better understanding of structural transformations in a wide range of complex systems such as amorphous carbon and carbon nanomaterials.Static compression of hexagonal graphite (HG) results in the formation of metastable hexagonal diamond (HD) at temperatures around 1200-1700 K 2,5-7 and cubic diamond (CD) at higher temperatures 1,[3][4][5]7 . Although the transition pressure is sensitive to the nature of the graphite samples neither of the diamond phases has been observed to form below ∼12 GPa. This pressure is significantly higher than the graphite-diamond coexistence pressure approximated by the Berman-Simon line P (GPa) ∼ 0.76 + 2.78 × 10 −3 T (K) 14 .Despite being an area of intense theoretical research 8-12 the microscopic mechanism of the formation of metastable HD and the reason for the remarkable stability of graphite above the coexistence pressure are still unknown. Computer simulations, which could help resolve these issues, have been hindered because of the inability of empirical potentials to describe the energetics of the transformation accurately 13,15 and the computational expense of more reliable ab initio methods. In the latter case, short simulation time and small system size (i.e. several hundred atoms) force the transition to occur in a concerted manner with the ultrafast (∼ 10 −2 − 1 ps) synchronous formation of all new chemical bonds accross the entire simulation box 11,12,16 . While concerted mechanisms can be observed at shock compression 16-18 , the transformation under static conditions is expected to proceed via nucleation and growth.It has been estimated that because diamond has an extremely high surface energy 19 its critical nuclei may contain thousands of atoms 20-22 . Hence, tens or even hundreds of thousands of atoms are required for modeling the diamond nuclei and the surrounding graphite matrix. Direct ab initio simulations of systems of this size are outright impossible. Ther...

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Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression

Cited by 96 publications

References 33 publications

Shock-induced phase transition in diamond

Shock-induced phase transition in diamond

Fracture of graphene: a review

Nucleation mechanism for the direct graphite-to-diamond phase transition

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