Atomistic evidence of nucleation mechanism for the direct graphite-to-diamond transformation

Luo, Duan; Yang, Liuxiang; Xie, Hongxian; Srinivasan, Srilok; Tian, Jinshou; Sankaranarayanan, Subramanian; Arslan, Ilke; Yang, Wenge; Mao, Ho-kwang; Wen, Jianguo

doi:10.1016/j.carbon.2024.119538

Atomistic evidence of nucleation mechanism for the direct graphite-to-diamond transformation

Journal Article · Sat Aug 10 00:00:00 EDT 2024 · Carbon

DOI:https://doi.org/10.1016/j.carbon.2024.119538· OSTI ID:2587361

^[1]; Yang, Liuxiang ^[2]; Xie, Hongxian ^[3]; Srinivasan, Srilok ^[4]; Tian, Jinshou ^[5]; Sankaranarayanan, Subramanian ^[4]; Arslan, Ilke ^[4]; ^[2]; Mao, Ho-kwang ^[6]; ^[4]

Argonne National Laboratory (ANL), Argonne, IL (United States); Chinese Academy of Sciences, Xi'an (China)
Center for High Pressure Science and Technology Advanced Research, Beijing (China)
Hebei University of Technology, Tianjin (China)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Chinese Academy of Sciences, Xi'an (China)
Center for High Pressure Science and Technology Advanced Research, Beijing (China); Institute for Shanghai Advanced Research in Physical Sciences, Shanghai (China)

The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages of the conversion, the intermediate phases, and their transformation pathways. Here, we successfully recover samples at the early conversion stage by tuning high-pressure/high-temperature conditions and reveal direct evidence supporting the nucleation-growth mechanism. Atomistic observations show that intermediate orthorhombic graphite phase mediates the growth of diamond nuclei. Furthermore, we observe that quenchable orthorhombic and rhombohedra graphite are stabilized in buckled graphite at lower temperatures. These intermediate phases are further converted into hexagonal and cubic diamond at higher temperatures following energetically favorable pathways in the order: graphite → orthorhombic graphite → hexagonal diamond, graphite → orthorhombic graphite → cubic diamond, graphite → rhombohedra graphite → cubic diamond. Furthermore, these results significantly improve our understanding of the transformation mechanism, enabling the synthesis of different high-quality forms of diamond from graphite.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2587361

Journal Information:: Carbon, Journal Name: Carbon Vol. 229; ISSN 0008-6223

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

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