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

Abstract

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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Acknowledgment

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.

Nomenclature

\(\bar B\), B

empirical bond-order function

D

nearest-neighboring distance among atoms

f

function to restrict the pair potential to nearest neighbors

F

force applied to atoms

Eb

Tersoff–Brenner potential energy

Gc

function associated with bond angles

m

atomic mass

N

number of atoms

r

position of the atom

R(e)

equilibrium distance

t

time

VA

attractive potential energy

VR

repulsive potential energy

α

sp3 fraction

ф

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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