Ab initio studies of amorphous carbon films

McKenzie, David R.; Merchant, A. R.; McCulloch, D. G.; Malloch, Hamish; Marks, Nigel A.; Bilek, M.M.M.

doi:10.1016/j.surfcoat.2004.10.043

Cited by 9 publications

(5 citation statements)

References 20 publications

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“…The concentration of point defects here is below the critical value which is known as the amorphisation threshold (D c ) but high enough to cause local crystal lattice distortion. Depending on the fabrication technique, amorphous carbon films can have a wide range of diamond-like, sp 3 bonded carbon content, ranging from pure sp 2 to approximately 80% sp 3 (tetrahedral amorphous carbon) [15]. EELS measurements of the carbon K-edge in the amorphous damaged region showed a prominent feature at 285 eV, i.e.…”

Section: Resultsmentioning

confidence: 99%

Structural transformation of implanted diamond layers during high temperature annealing

Rubanov

Fairchild

Suvorova

et al. 2015

Nuclear Instruments and Methods in Physics Research Section B:

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Section: Resultsmentioning

confidence: 99%

Structural transformation of implanted diamond layers during high temperature annealing

Rubanov

Fairchild

Suvorova

et al. 2015

Nuclear Instruments and Methods in Physics Research Section B:

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“…Как обсуждалось ранее, распределение атомов углерода по степени гибридизации химической связиважнейшая характеристика структуры a-C. Известно, что реальное распределение невозможно получить методами классического МД моделирования [48]. Поэтому в первом приближении, как правило, полагается, что степень гибридизации атома углерода соответствует числу его ближайших соседей.…”

Section: модельные структуры аморфного углеродаunclassified

Исследование Структуры Градиентного Аморфного Углерода, Полученного Закалкой Жидкого Углерода

Дождиков¹,

Башарин²,

Левашов³

2023

Журнал Технической Физики

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A new method for obtaining graded amorphous carbon using quenching of a graphite melt on a diamond substrate is proposed. Using molecular dynamics modeling of liquid carbon quenching on a cold diamond substrate, it is shown that the amorphous carbon obtained in the experiment is a material with a strongly gradient structure and properties along the depth of the sample. This is due to the quenching rate decrease with the distance from the substrate in the range of 10^14-10^12 K/s. In this case, the density of amorphous carbon varies from 1.50 g/cm^3 to 1.93 g/cm^3. The spatial change in the structural characteristics of the obtained amorphous carbon was studied: the distribution of carbon atoms according to the degree of chemical bond hybridization (sp^1, sp^2, sp^3), the radial distribution function, the angular distribution function, and a statistical analysis of carbon rings were carried out. It is shown that at a pressure in liquid of 1 GPa, the carbon structure within the quenched zone changes from a highly porous structure with a large number of sp^1 chains of carbon atoms near the substrate to an amorphous graphene structure at the periphery.

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“…As it was discussed earlier, the distribution of carbon atoms according to the degree of hybridization of the chemical bond is the most important characteristic of a-C structure. It is known that the actual distribution cannot be obtained by classical MD modeling methods [48]. Therefore, in the first approximation, as a rule, it is assumed that the degree of hybridization of a carbon atom corresponds to the number of its nearest neighbors.…”

Section: Model Structures Of Amorphous Carbonmentioning

confidence: 99%

Structure studies of graded amorphous carbon obtained by liquid carbon quenching

2023

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A new method for obtaining graded amorphous carbon using quenching of a graphite melt on a diamond substrate is proposed. Using molecular dynamics modeling of liquid carbon quenching on a cold diamond substrate, it is shown that the amorphous carbon obtained in the experiment is a material with a strongly gradient structure and properties along the depth of the sample. This is due to the quenching rate decrease with the distance from the substrate in the range of 1014-1012 K/s. In this case, the density of amorphous carbon varies from 1.50 g/cm3 to 1.93 g/cm3. The spatial change in the structural characteristics of the obtained amorphous carbon was studied: the distribution of carbon atoms according to the degree of chemical bond hybridization (sp1-, sp2-, sp3-), the radial distribution function, the angular distribution function, and a statistical analysis of carbon rings were carried out. It is shown that at a pressure in liquid of 1 GPa, the carbon structure within the quenched zone changes from a highly porous structure with a large number of sp1 chains of carbon atoms near the substrate to an amorphous graphene structure at the periphery. Keywords: amorphous carbon, liquid carbon, quenching, molecular dynamics, radial distribution function.

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Ab initio studies of amorphous carbon films

Cited by 9 publications

References 20 publications

Structural transformation of implanted diamond layers during high temperature annealing

Structural transformation of implanted diamond layers during high temperature annealing

Исследование Структуры Градиентного Аморфного Углерода, Полученного Закалкой Жидкого Углерода

Structure studies of graded amorphous carbon obtained by liquid carbon quenching

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