Effects of pressure and temperature on sp3 fraction in diamondlike carbon materials


In this work, formation of diamond coating is studied using large-scale molecular dynamics (MD) simulation. The diamond coating is studied to explore how and to what extent the temperature and pressure affects the deposition structure. To analyze the coating results, the radial distribution function and the fraction of diamond (sp3 bonds) is calculated. It is found that the sp3 fraction in the deposition structure increases with the temperature and pressure. When the pressure becomes large enough (10 GPa), the effect of the pressure on the coating structure is quite small and the sp3 fraction tends to be constant.

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Support for this work from Office of Naval Research (ONR) through the Multidisciplinary University Research Initiative (MURI) grant is gratefully acknowledged.

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Correspondence to Xinwei Wang.


\(\bar B\), B

empirical bond-order function


nearest-neighboring distance among atoms


function to restrict the pair potential to nearest neighbors


force applied to atoms


Tersoff–Brenner potential energy


function associated with bond angles


atomic mass


number of atoms


position of the atom


equilibrium distance




attractive potential energy


repulsive potential energy


sp3 fraction


potential energy

i, j

index of atoms

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Zhong, Z., Wang, X. & Feng, X. Effects of pressure and temperature on sp3 fraction in diamondlike carbon materials. Journal of Materials Research 22, 2770–2775 (2007). https://doi.org/10.1557/JMR.2007.0344

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