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The mechanism, synthesis and properties of hexagonal diamond

Minghao Wan and Shengcai Zhu

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 Corresponding author: Shengcai Zhu, zhushc@mail.sysu.edu.cn

DOI: 10.1088/1674-4926/26010047CSTR: 32376.14.1674-4926.26010047

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[1]
Bundy F P, Kasper J S. Hexagonal diamond: A new form of carbon. J Chem Phys, 1967, 46(9): 3437 doi: 10.1063/1.1841236
[2]
Németh P, Garvie L A J, Aoki T, et al. Lonsdaleite is faulted and twinned cubic diamond and does not exist as a discrete material. Nat Commun, 2014, 5: 5447 doi: 10.1038/ncomms6447
[3]
De A, Pryor C E. Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase. J Phys Condens Matter, 2014, 26(4): 045801 doi: 10.1088/0953-8984/26/4/045801
[4]
Salehpour M R, Satpathy S. Comparison of electron bands of hexagonal and cubic diamond. Phys Rev B, 1990, 41(5): 3048 doi: 10.1103/PhysRevB.41.3048
[5]
Zhu S C, Chen G W, Yuan X H, et al. Key for hexagonal diamond formation: Theoretical and experimental study. J Am Chem Soc, 2025, 147(2): 2158 doi: 10.1021/jacs.4c16312
[6]
Chen D S, Chen G W, Lv L, et al. General approach for synthesizing hexagonal diamond by heating post-graphite phases. Nat Mater, 2025, 24(4): 513 doi: 10.1038/s41563-025-02126-9
[7]
Yuan X H, Chen G W, Cheng Y, et al. Direct synthesis of millimeter-sized hexagonal diamond from graphite. Sci Bull, 2025, 70(8): 1257 doi: 10.1016/j.scib.2025.03.003
[8]
Thompson A P, Aktulga H M, 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: 108171 doi: 10.1016/j.cpc.2021.108171
[9]
Zhu S-C, Yan X-Z, Liu J, et al. A revisited mechanism of the graphite-to-diamond transition at high temperature. Matter, 2020, 3(3): 864 doi: 10.1016/j.matt.2020.05.013
[10]
Yang L X, Lau K C, Zeng Z D, et al. Synthesis of bulk hexagonal diamond. Nature, 2025, 644(8076): 370 doi: 10.1038/s41586-025-09343-x
[11]
Li J Y, Du G S, Zhao L L, et al. Experimental demonstration and transformation mechanism of quenchable two-dimensional diamond. Nat Commun, 2026, 17: 1244 doi: 10.1038/s41467-025-68005-8
[12]
Erskine D J, Nellis W J. Shock-induced martensitic phase transformation of oriented graphite to diamond. Nature, 1991, 349(6307): 317 doi: 10.1038/349317a0
[13]
Wheeler E J, Lewis D. The structure of a shock-quenched diamond. Mater Res Bull, 1975, 10(7): 687 doi: 10.1016/0025-5408(75)90052-5
[14]
Kurdyumov A V, Britun V F, Yarosh V V, et al. The influence of the shock compression conditions on the graphite transformations into lonsdaleite and diamond. J Superhard Mater, 2012, 34(1): 19 doi: 10.3103/S1063457612010029
[15]
Volz T J, Turneaure S J, Sharma S M, et al. Role of graphite crystal structure on the shock-induced formation of cubic and hexagonal diamond. Phys Rev B, 2020, 101(22): 224109 doi: 10.1103/PhysRevB.101.224109
[16]
Volz T J, Gupta Y M. Elastic moduli of hexagonal diamond and cubic diamond formed under shock compression. Phys Rev B, 2021, 103(10): L100101 doi: 10.1103/PhysRevB.103.L100101
Fig. 1.  (Color online) Side-by-side microstructure and property evidence for bulk HD synthesized via two pathways. Route I (DAC, ~50 GPa, ~1800 K): (a)The nucleation and growth process of HD from AB-stacked graphite compressed to 40-40-50 GPa and laser heated to 1,800 K. The blue arrow shows the transformation process of post-graphite to HD during the heating process under high pressure. (b) Schematic diagram of the overall structure after phase transformation. (c-d) HRTEM images of two specimens along the c axis of pristine SG. (e) XRD patterns (axial vs radial) showing HD reflections without detectable CD peaks. (f) Vickers hardness measured along axial and radial directions[6]. Route II (6-8-2, 20 GPa, 1773 K): (g?h) HRTEM images of the 20?1773 product along the [$01 \overline{1}0 $] and [$0001 $] directions of HD (insets: FFTs), highlighting lamellar HD microstructure with stacking-fault features and no discrete CD lattice observed in the examined regions. (i) Tauc plot giving an optical bandgap of HD compared with natural SCD. (j) TG/DSC curves in air indicating thermal stability up to 900 K[7].

Fig. 2.  (Color online) (a) Schematic of the epitaxial relationship between graphite and HD (b) HRTEM images along HD [$2 \overline{1}\overline{1}0 $] zone axes showing a large area of HD with AB stacking[10]. (c?e) Atomistic observations of the 2D diamond quenched from HPHT conditions (c) Atomic arrangement of RG/CD hybrid interface, RG represents rhombohedral graphite. (d) Details of ABC stacking orders selected from the marked orange box in (c). The orange dashed lines highlight the RG/CD boundaries. (e) Atomic arrangement of HG/HD hybrid interfaces in 2D diamond. HG represents hexagonal graphite. The interfacial boundaries are highlighted by blue dashed lines. (f) EELS of the samples recovered from HPHT. A progressive increase in sp3 fraction from 71.3% to 89.9% correlates with enhanced σ* peak intensity, as shown by the gradient blue shaded region. (g) Absorption spectra of ultrathin diamond with different sp3 percentages. (h) Raman spectra of ultrathin diamond sample taken after different annealing temperatures. The two dashed lines correspond to the characteristic Raman peaks of diamond (T2g) and graphite (G), respectively[11].

Table 1.   Comparison of CD and HD

MaterialCubic diamond (CD)Hexagonal diamond (HD)
Polytype/StackingABCABCAB′AB′
Space groupFd-3m (No. 227)P63/mmc (No. 194)
Primitive cell2 atoms4 atoms
Lattice constanta= 3.56 ?a = 2.52 ?, c = 4.12 ?
Bondingsp3 tetrahedral C?Csp3 tetrahedral C?C (same nearest-neighbor bonding; stacking differs)
Bandgap typeIndirectIndirect
Bandgap magnitude~5.4?5.5 eV~4.5?4.8 eV
Optical responseNearly isotropicStrong polarization-dependent optical anisotropy
Static dielectric constant (diamond)ε0=5.7ε0,∥=6.319, ε0,⊥?=5.799
DownLoad: CSV

Table 2.   Summary of representative experimental conditions in Refs. [5?7]

Ref. Route Starting Material Pressure-Temperature Protocol Stress/Pathway control
Ref. [5] Kawai multi-anvil press (MAP) HOPG MAP at 20 GPa; heating ramp 50 K/min; hold 20 min; cool 100 K/min; decompression
1 GPa/h		 quasi-uniaxial loading along graphite [0001]g via precompressed Al2O3 tube
Ref. [6] Diamond-Anvil-Cell (DAC) laser heating of compressed graphite Single Crystal Graphite (SG) SG compressed to50 GPa at room temperature; post-graphite forms above 26 GPa; laser heating up to 1800 K at 50GPa; HD growth favored by post-graphite intermediate and temperature gradients;
Ref. [7] 6-8-2 multi-anvil assembly HOPG 20 GPa; HD transformation completes near 1773 K; higher T leads to CD peaks 6-8-2 assembly integrates piston-cylinder (dense Al2O3) to compress mainly along z-axis
Phase identification relied on XRD/Raman/TEM (and PED/EELS where applicable) as reported in Refs. [5?7].
HD Lattice Parameters: a=2.511 ? and c=4.129 ? (Ref. [7], XRD Le Bail refinement)
DownLoad: CSV
[1]
Bundy F P, Kasper J S. Hexagonal diamond: A new form of carbon. J Chem Phys, 1967, 46(9): 3437 doi: 10.1063/1.1841236
[2]
Németh P, Garvie L A J, Aoki T, et al. Lonsdaleite is faulted and twinned cubic diamond and does not exist as a discrete material. Nat Commun, 2014, 5: 5447 doi: 10.1038/ncomms6447
[3]
De A, Pryor C E. Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase. J Phys Condens Matter, 2014, 26(4): 045801 doi: 10.1088/0953-8984/26/4/045801
[4]
Salehpour M R, Satpathy S. Comparison of electron bands of hexagonal and cubic diamond. Phys Rev B, 1990, 41(5): 3048 doi: 10.1103/PhysRevB.41.3048
[5]
Zhu S C, Chen G W, Yuan X H, et al. Key for hexagonal diamond formation: Theoretical and experimental study. J Am Chem Soc, 2025, 147(2): 2158 doi: 10.1021/jacs.4c16312
[6]
Chen D S, Chen G W, Lv L, et al. General approach for synthesizing hexagonal diamond by heating post-graphite phases. Nat Mater, 2025, 24(4): 513 doi: 10.1038/s41563-025-02126-9
[7]
Yuan X H, Chen G W, Cheng Y, et al. Direct synthesis of millimeter-sized hexagonal diamond from graphite. Sci Bull, 2025, 70(8): 1257 doi: 10.1016/j.scib.2025.03.003
[8]
Thompson A P, Aktulga H M, 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: 108171 doi: 10.1016/j.cpc.2021.108171
[9]
Zhu S-C, Yan X-Z, Liu J, et al. A revisited mechanism of the graphite-to-diamond transition at high temperature. Matter, 2020, 3(3): 864 doi: 10.1016/j.matt.2020.05.013
[10]
Yang L X, Lau K C, Zeng Z D, et al. Synthesis of bulk hexagonal diamond. Nature, 2025, 644(8076): 370 doi: 10.1038/s41586-025-09343-x
[11]
Li J Y, Du G S, Zhao L L, et al. Experimental demonstration and transformation mechanism of quenchable two-dimensional diamond. Nat Commun, 2026, 17: 1244 doi: 10.1038/s41467-025-68005-8
[12]
Erskine D J, Nellis W J. Shock-induced martensitic phase transformation of oriented graphite to diamond. Nature, 1991, 349(6307): 317 doi: 10.1038/349317a0
[13]
Wheeler E J, Lewis D. The structure of a shock-quenched diamond. Mater Res Bull, 1975, 10(7): 687 doi: 10.1016/0025-5408(75)90052-5
[14]
Kurdyumov A V, Britun V F, Yarosh V V, et al. The influence of the shock compression conditions on the graphite transformations into lonsdaleite and diamond. J Superhard Mater, 2012, 34(1): 19 doi: 10.3103/S1063457612010029
[15]
Volz T J, Turneaure S J, Sharma S M, et al. Role of graphite crystal structure on the shock-induced formation of cubic and hexagonal diamond. Phys Rev B, 2020, 101(22): 224109 doi: 10.1103/PhysRevB.101.224109
[16]
Volz T J, Gupta Y M. Elastic moduli of hexagonal diamond and cubic diamond formed under shock compression. Phys Rev B, 2021, 103(10): L100101 doi: 10.1103/PhysRevB.103.L100101

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    Received: 09 February 2026 Revised: 09 March 2026 Online: Accepted Manuscript: 30 March 2026

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      Minghao Wan, Shengcai Zhu. The mechanism, synthesis and properties of hexagonal diamond[J]. Journal of Semiconductors, 2026, In Press. doi: 10.1088/1674-4926/26010047 ****M H Wan and S C Zhu, The mechanism, synthesis and properties of hexagonal diamond[J]. J. Semicond., 2026, accepted doi: 10.1088/1674-4926/26010047
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      Minghao Wan, Shengcai Zhu. The mechanism, synthesis and properties of hexagonal diamond[J]. Journal of Semiconductors, 2026, In Press. doi: 10.1088/1674-4926/26010047 ****
      M H Wan and S C Zhu, The mechanism, synthesis and properties of hexagonal diamond[J]. J. Semicond., 2026, accepted doi: 10.1088/1674-4926/26010047

      The mechanism, synthesis and properties of hexagonal diamond

      DOI: 10.1088/1674-4926/26010047
      CSTR: 32376.14.1674-4926.26010047

      • School of Materials, Shenzhen Campus of Sun Yat-sen University, Shenzhen 518107, China

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      • Minghao Wan obtained his bachelor’s degree in 2024 from Sun Yat-sen University. He is currently pursuing a master’s degree under the supervision of Prof. Shengcai Zhu. His research mainly focuses on First-principles calculations and molecular dynamics simulations
      • Shengcai Zhu received his bachelor’s and master’s degrees from Harbin Institute of Technology in 2011 and 2013, respectively. He then joined Professor Zhi-Pan Liu’s group at Fudan University, where he obtained his PhD. He is currently an associate professor at Sun Yat-sen University. His research focuses on solid-solid phase transition mechanisms using first-principles calculations, machine learning and molecular dynamics simulations
      • Corresponding author: zhushc@mail.sysu.edu.cn
      • Received Date: 2026-02-09
      • Revised Date: 2026-03-09
        • Available Online: 2026-03-30

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