A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature

Zhu, Sheng-cai; Yan, Xiao-zhi; Liu, Jin; Oganov, Artem R.; Zhu, Qiang

doi:10.1016/j.matt.2020.05.013

A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature

Journal Article · Fri Jun 12 00:00:00 EDT 2020 · Matter (Online)

DOI:https://doi.org/10.1016/j.matt.2020.05.013· OSTI ID:1801053

Zhu, Sheng-cai ^[1]; Yan, Xiao-zhi ^[2]; Liu, Jin ^[3]; Oganov, Artem R. ^[4]; ^[5]

University of Nevada, Las Vegas, NV (United States); Sun Yat-Sen University, Guangzhou (China); OSTI
Southern University of Science and Technology (SUSTech), Shenzhen (China)
Jingchu University of Technology, Jingmen (China)
Skolkovo Institute of Science and Technology, Moscow (Russia)
University of Nevada, Las Vegas, NV (United States)

The graphite-diamond transition, under high-pressure and high-temperature conditions, has been a central subject in physical science. However, its atomistic mechanism remains under debate. Employing large-scale molecular dynamics (MD) simulations, we report a mechanism whereby the diamond nuclei in the graphite matrix propagate in two preferred directions, among which the graphite [120] is about 2.5 times faster than [001]. Consequently, cubic diamond (CD) is the kinetically favorable product, while only a few hexagonal diamonds (HDs) can exist as the twins of CDs. The coherent interface of t-(100)gr//(11-1)cd + [010]gr//[1-10]cd observed in MD simulation was confirmed by our high-resolution transmission electron microscopy experiment. This proposed mechanism not only clarifies the role of HD in graphite-diamond transition but also yields atomistic insight into strengthening synthetic diamond via microstructure engineering.

View Accepted Manuscript (DOE)

Research Organization:: University of Nevada, Las Vegas, NV (United States); University of Nevada, Reno, NV (United States)

Sponsoring Organization:: Extreme Science and Engineering Discovery Environment (XSEDE); National Natural Science Foundation of China (NSFC); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982

OSTI ID:: 1801053

Journal Information:: Matter (Online), Journal Name: Matter (Online) Journal Issue: 3 Vol. 3; ISSN 2590-2385

Publisher:: Cell Press/ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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