The effect of empirical potential functions on modeling of amorphous carbon using molecular dynamics method

Li, Longqiu; Xu, Ming; Song, Wenping; Ovcharenko, Andrey; Zhang, Guangyu; Di, Jia

doi:10.1016/j.apsusc.2013.09.073

Cited by 64 publications

(39 citation statements)

References 31 publications

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“…They found that the samples agree in some extent to the experimental radial distribution function (RDF) obtained by Gallego et al [21]. Li et al [22] found amorphous samples by quenching from the melt technique in the common allotropic carbon densities, i. e., densities ranging from 2.0 to 3.2 g/cm 3 and using a variety of empirical potentials such as REBO, ReaxFF and Tersoff [23,17,16]. It was reported that Tersoff potential is a suitable choice for carbon structures with density around diamond, that is close to 3.5 g/cm 3 .…”

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confidence: 65%

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A theoretical approach to the nanoporous phase diagram of carbon

Mejía-Mendoza

Valdéz-González

Muñiz

et al. 2017

Carbon

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Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has not been explored from an atomistic approach. In this work we present numerical strategies to produce and study nanoporous carbon structures, using molecular dynamics simulations and a many-body potential.We designed a heating-quenching procedure in a thermodynamic region bounded by the critical, and triple point densities of carbon to study an ensemble of 1750 atomic arrangements produced at different densities, quench rates, and using graphite and diamond unit cells as precursor structures. All these samples were numerically characterized through the calculation of the free volumes, surface areas, radial distribution functions, and structure factors. We found particularly useful the potential energy dependence with sp 3 hybridization content, to determine structural phases through clustering methods. Three phases were related to graphite-like, sponge-like, and unstable states.We showed that our results are compatible with available experiments and different theoretical schemes, concluding that the use of Tersoff potential is a reliable choice to produce nanoporous structures with low computational cost.

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supporting

confidence: 65%

“…Based on Figure 8 related to the dependence of sp 3 , we compared with the work of Li et. al [22]. In their work, amorphous carbon was simulated using the bond order of Tersoff potential and the reactive force fields 2dnREBO…”

Section: Searching Carbon Structuresmentioning

confidence: 99%

A theoretical approach to the nanoporous phase diagram of carbon

Mejía-Mendoza

Valdéz-González

Muñiz

et al. 2017

Carbon

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“…[28,53]) or exponential (e.g. [31,40]) quench steps. So, we also explore the effect of both linear and exponential quench routes for generating a-C in this work.…”

Section: Simulation Variablesmentioning

confidence: 99%

“…al. [40] compared the use of ReaxFF with the REBO and Tersoff potentials to model a-C at densities between 2 g/cc and 3.2 g/cc using the liquid quench method and found that ReaxFF is better at describing features such as hybridization and C-C bond lengths at wider density ranges, though the less computationally expensive potentials (Tersoff and REBO) could be used to model specific density regimes.…”

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confidence: 99%

Generation of amorphous carbon models using liquid quench method: A reactive molecular dynamics study

Ranganathan

Rokkam

Desai

et al. 2017

Carbon

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Using molecular dynamics simulations with a reactive force field (ReaxFF), we generate models of amorphous carbon (a-C) at a wide range of densities (from 0.5 g/cc to 3.2 g/cc) via the "liquid-quench" method. A systematic study is undertaken to characterize the structural features of the resulting a-C models as a function of carbon density and liquid quench simulation conditions: quench rate, type of quench (linear or exponential), annealing time and size of simulation box. The structural features of the models are investigated in terms of pair correlation functions, bond-angles, pore-size distribution and carbon hybridization content. Further, the influence of quench conditions on hybridization/graphitization is investigated for different stages of the simulation. We observe that the structural features of generated a-carbon models agree well with similar models reported in literature. We find that in the low-density regime, 2 effects play an important role in determining the pore size distribution and the structures are predominantly anisotropic. Whereas, at densities larger than 1.0 g/cc, the structures are spacefilling and differences exist only in terms of carbon hybridization. The rate of structural evolution (pore size and hybridization) during the quench process is observed to be dependent on the quench type, rate and the annealing time. IntroductionCarbon shows remarkable versatility since it exists in various chemical and structural forms. On one hand, crystalline and ordered phases such as graphene, diamond, carbon nanotubes, etc., confer an extraordinary range of properties. On the other, equally important is the plethora of amorphous structures of carbon (denoted as a-C and alternately referred to as disordered carbon) existing in a wide range of densities ranging from low-density, char-like carbon to high-density diamond-like and tetrahedral amorphous carbon (denoted as ta-C [1]), with varied structural and chemical features. Correspondingly, this confers a-C with a wide variety of properties and applications, ranging from low-conductivity heat-shield ablators [2,3] in the low-density regime, to high-hardness, chemically inert and optically transparent coatings [4,5], magnetic storage applications [6] among others [5] for diamond-like amorphous carbon films.The term "amorphous carbon" can be attributed as an umbrella term to carbon at a large range of densities ranging from char-like carbon (~ 0.2 to 0.5 g/cc [3]) to high-density, diamond-3 like carbon (~3.2 g/cc [5]). Since there is no well-defined order for amorphous carbon, it has been a challenge to characterize and fully understand their structure [7]. It is in this regard that models of a-C structure generated by computer simulation techniques become very useful in understanding complex structure-property relations and optimize desired properties.

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“…Li et al [62] compared the structural change of amorphous carbon when using different potential functions and recommend Tersoff potential for modelling ta-C. Large-scale MD computational domain was reported to be able to help express accurately the stopping of incident ions [60] as well as the fully track of thermal spike [63].…”

Section: Modelling Of Ion Bombardmentmentioning

confidence: 99%

Review on FIB-Induced Damage in Diamond Materials

Tong

Luo²,

Jiang

et al. 2016

CNANO

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Background: Although various advanced FIB processing methods for the fabrication of 3D nanostructures have been successfully developed by many researchers, the FIB milling has an unavoidable result in terms of the implantation of ion source materials and the formation of damaged layer at the near surface. Understanding the ion-solid interactions physics provides a unique way to control the FIB produced defects in terms of their shape and location. Methods:We have carefully selected peer-reviewed papers which mainly focusing on the review questions of this paper. A deductive content analysis method was used to analyse the methods, findings and conclusions of these papers. Based on their research methods, we classify their works in different groups. The theory of ion-matter interaction and the previous investigation on ion-induced damage in diamond were reviewed and discussed. Results:The previous research work has provided a systematic analysis of ion-induced damage in diamond. Both experimental and simulation methods have been developed to understand the damage process. The damaged layers created in FIB processing process can significantly degrade/alter the device performance and limit the applications of FIB nanofabrication technique. There are still challenges involved in fabricating large, flat, and uniform TEM samples in undoped non-conductive diamond. Conclusions:The post-facto-observation leaves a gap in understanding the formation process of ion-induced damage, forcing the use of assumptions. In contrast, MD simulations of ion bombardment have shed much light on ion beam mixing for decades. These activities make it an interesting and important task to understand what the fundamental effects of energetic particles on matter are.

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The effect of empirical potential functions on modeling of amorphous carbon using molecular dynamics method

Cited by 64 publications

References 31 publications

A theoretical approach to the nanoporous phase diagram of carbon

A theoretical approach to the nanoporous phase diagram of carbon

Generation of amorphous carbon models using liquid quench method: A reactive molecular dynamics study

Review on FIB-Induced Damage in Diamond Materials

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