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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Aghajamali, Alireza
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2020Band gap engineering in constant total length nonmagnetized plasma-dielectric multilayerscitations
- 2020Epitaxial Formation of SiC on (100) Diamondcitations
- 2019Transferability in interatomic potentials for carboncitations
- 2018Unphysical nucleation of diamond in the extended cutoff Tersoff potentialcitations
- 2017Double-negative multilayer containing an extrinsic random layer thickness magnetized cold plasma photonic quantum-well defectcitations
- 2016Study of optical reflectance properties in 1D annular photonic crystal containing double negative (DNG) metamaterialscitations
- 2016Near-infrared tunable narrow filter properties in a 1D photonic crystal containing semiconductor metamaterial photonic quantum-well defectcitations
- 2014Effects of loss factors on zero permeability and zero permittivity gaps in 1D photonic crystal containing DNG materialscitations
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article
Unphysical nucleation of diamond in the extended cutoff Tersoff potential
Abstract
<p>In simulations of carbon materials it is common practice to view the coefficients of the cutoff function as free parameters which can be optimised according to the system of interest. This work examines a common modification to the widely used Tersoff potential in which the coefficient of the upper cutoff is increased to improve the properties of amorphous carbon. Using molecular dynamics simulations, we show that this so-called extended cutoff Tersoff model leads to nucleation of diamond nanocrystals during annealing of amorphous carbon. By varying the density of the system, and examining the radial distribution function in conjunction with the modified cutoff function, we demonstrate that this behaviour is unphysical, and does not represent a new pathway for synthesising diamond. Viewed from a broader perspective, this observation provides a cautionary tale against altering the parameters of empirical potentials without fully considering the wider implications.</p>