Comparison of neutron-scattering data for tetrahedral amorphous carbon with structural models

Gilkes, K. W. R.; Gaskell, P. H.; Robertson, John

doi:10.1103/physrevb.51.12303

Cited by 115 publications

(77 citation statements)

References 40 publications

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“…First, for pure-DLC films, the 1 st C-C nearest neighbor peak with increasing the density is displaced from 1.46 Å at 2.03 g/cm 3 to 1.50 Å at 2.87 g/cm 3 , which is dependent on the hybridization ratio. In addition, the RDF of pure-DLC films from this calculations is in agreement with the previous experimental 21, 22 and theoretical results, 14,16,[23][24][25][26] suggesting that the simulated results reflect the nature of real system. The 1 st peak is known to be related to the atomic bond lengths, and the 2 nd peak has correlation with both the bond angles and bond lengths.…”

Section: Resultssupporting

confidence: 79%

Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Wang

2015

AIP Advances

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Structure and properties of Cu-doped diamond-like carbon films (DLC) were investigated using ab initio calculations. The effect of Cu concentrations (1.56∼7.81 at.%) on atomic bond structure was mainly analyzed to clarify the residual stress reduction mechanism. Results showed that with introducing Cu into DLC films, the residual compressive stress decreased firstly and then increased for each case with the obvious deterioration of mechanical properties, which was in agreement with the experimental results. Structural analysis revealed that the weak Cu-C bond and the relaxation of both the distorted bond angles and bond lengths accounted for the significant reduction of residual compressive stress, while at the higher Cu concentration the increase of residual stress attributed to the existence of distorted Cu-C structures and the increased fraction of distorted C-C bond lengths.

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Section: Resultssupporting

confidence: 79%

Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Wang

2015

AIP Advances

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“…[7,8] with q ¼ 3:0 g/cm 3 , and Ref. [9] with q ¼ 2:9862 g/cm 3 . The graphitic samples studied here correspond to densities q ¼ 2:239 g/cm 3 and our results are compared with experiments considering the upper and lower bounds.…”

Section: Resultsmentioning

confidence: 99%

“…In this paper the work of Refs. [5][6][7][8][9] is considered, and represented in the corresponding figures as two curves that are the upper and lower bounds of the experimentally obtained RDFs.…”

Section: Introductionmentioning

confidence: 99%

Amorphizing non-cubic structures of carbon. The case of rhombohedral and hexagonal crystalline supercells

Romero

Mata

Lozano

et al. 2004

Journal of Non-Crystalline Solids

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“…This error could be related to the potential used in the relaxation process, or to the number of iterations used to generate the structures, which (dotted line) and best fit (heterogeneous 50% sp 2 and 50% sp 3 structure, red solid line). Bottom curves: the same experimental curve was used [37], but the theoretical curve could also scale in the r axis. The yellow curve represents a CRN containing 90% sp 3 , 10% sp 2 and 10% sp carbon atoms.…”

Section: Resultsmentioning

confidence: 99%

“…Using all our available structures, we searched for CRNs that would best reproduce the RDF of some experimental materials: one sputtered a-C [36] and one ta-C [37]. The first experimental a-C was prepared by rf sputtering, while the ta-C was grown using filtered cathodic arc.…”

Section: Resultsmentioning

confidence: 99%

Modeling of amorphous carbon structures with arbitrary structural constraints

Jornada¹,

Gava²,

Martinotto³

et al. 2010

J. Phys.: Condens. Matter

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In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the Simulated Annealing algorithm to minimize a simple yet carefully tailored Cost Function (CF). The Cost Function is composed of two parts: a simple harmonic approximation for the energy-related terms and a cost that penalizes configurations that do not have atoms in the desired coordinations. Using this approach, we generated a set of amorphous carbon structures spawning nearly all the possible combinations of sp, sp 2 and sp 3 hybridizations. The bulk moduli of this set of amorphous carbons structures was calculated using Brenner's potential. The bulk modulus strongly depends on the mean coordination, following a power law behavior with an exponent ν = 1.51 ± 0.17. A modified Cost Function that segregates carbon with different hybridizations is also presented, and another set of structures was generated.With this new set of amorphous materials, the correlation between the bulk modulus and the mean coordination weakens. This method proposed can be easily modified to explore the effects on physical properties of the presence hydrogen, dangling bonds, and structural features such as carbon rings.

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Comparison of neutron-scattering data for tetrahedral amorphous carbon with structural models

Cited by 115 publications

References 40 publications

Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Amorphizing non-cubic structures of carbon. The case of rhombohedral and hexagonal crystalline supercells

Modeling of amorphous carbon structures with arbitrary structural constraints

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