Effect of microstructure on the thermal conductivity of disordered carbon

Suarez-Martinez, Irène; Marks, Nigel A.

doi:10.1063/1.3607872

Cited by 24 publications

(17 citation statements)

References 27 publications

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“…At 2.5 g/cc, we observe the structure is predominantly graphitic, with graphene-like sheets ordered nearly parallel to each with additional inter-planar bonds, in accordance with the results of both Saurez-Martinez et. al [32] who observed spontaneously evolution of graphite-like structures during high-temperature annealing for a-C at similar density and Petersen et. al [26] who used the Reverse Monte Carlo method to model char at graphite-like density.…”

Section: System Density and Its Influence On A-c Formationmentioning

confidence: 75%

“…The overall procedure is outlined as a flowchart in Figure 1. It should be noted that the choice of the temperature ranges in our liquid quench simulations does not have a physical significance, and are similar to values used in literature [32][33][34]. At the high temperature equilibration (10,000 K), the model mimics a gas phase and the following quench and anneal stages mimic the formation of disordered carbon.…”

Section: Liquid Quench Methodsmentioning

confidence: 89%

“…The model carbon structures used in this study were generated using the liquid-quench method [28,41] and a reactive force field, ReaxFF [37]. The liquid quench method lends itself well to model amorphous structures, especially amorphous carbon [32,42,43], gels [44] and inorganic oxides [41]. ReaxFF is a reactive potential, which uses the concept of bond order to model the chemical interactions within a reactive system.…”

Section: Liquid Quench Methodsmentioning

confidence: 99%

“…For example, Marks developed the Environment Dependent Interaction Potential (EDIP) for carbon and has used it to model a-C [30,31] and showed better prediction of properties compared to the traditional reactive potentials like Tersoff and REBO. Saurez-Martinez and co-workers [32] used this potential to study disordered carbon at relatively high densities (1.4 g/cc to 3 g/cc) to study structure-thermal property relationship. Shi developed the computationally efficient Reaction Summation State (RSS) potential [33] that describes sp 2 hybridized carbon and employed it to satisfactorily model a-C at densities between 0.75 g/cc to 1.5 g/cc.…”

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confidence: 99%

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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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Section: System Density and Its Influence On A-c Formationmentioning

confidence: 75%

Section: Liquid Quench Methodsmentioning

confidence: 89%

Section: Liquid Quench Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

See 2 more Smart Citations

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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“…The EDIP approach comprises two-body and three-body interactions mediated by a bond-order-like coordination term. Long-range aspherical terms in the latter allow EDIP to accurately describe the pathway between graphite and diamond, enabling an accurate description of liquid, amorphous and crystalline forms of carbon, including nanodiamonds [9], nanotubes [10], glassy carbon [11] and carbon onions [12,13]. To describe close-approach interactions present in a radiation damage cascade the EDIP potential smoothly switches across to the Ziegler-Biersack-Littmark (ZBL) pair potential [14] as first employed in [15,16] and described in detail in [8].…”

Section: N-body Systemmentioning

confidence: 99%

Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

Marks

Robinson

2015

Nuclear Instruments and Methods in Physics Research Section B:

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a b s t r a c tA simple, yet robust variable timestep algorithm is developed for use in molecular dynamics simulations of energetic processes. Single-particle Kepler orbits are studied to study the relationship between trajectory properties and the critical timestep for constant integration error. Over a wide variety of conditions the magnitude of the maximum force is found to correlate linearly with the inverse critical timestep. Other quantities used in the literature such as the time derivative of the force and the product of the velocity and force also show reasonable correlations, but not to the same extent. Application of the corresponding metric jjF max jjDt in molecular dynamics simulation of radiation damage in graphite shows that the scheme is both straightforward to implement and effective. In tests on a 1 keV cascade the timestep varies by over two orders of magnitude with minimal loss of energy conservation.

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Thermal conductivity and diffusivity of carbon‐reinforced polyetherketoneketone composites

Coulson

Dantras

Olivier

et al. 2019

J of Applied Polymer Sci

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Heat transfer properties play an important role in processing of polyetherketoneketone (PEKK)/carbon fiber (CF) composites. Accordingly, thermal conductivity and diffusivity of PEKK, PEKK/glassy carbon (GC), and PEKK/CF composites have been studied. Observed increase in conductivity and diffusivity with carbon filler addition was analyzed using the Maxwell-Eucken model. PEKK/GC composites with low carbon fraction indicated good fitting experimental points of the model, indicating good dispersion of particles. For PEKK/CF composites, the thermal conductivity and diffusivity increase is a reflection of a decrease in porosity. Results as observed from the model points to a homogenous dispersion within the PEKK/CF composites as well.

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Effect of microstructure on the thermal conductivity of disordered carbon

Cited by 24 publications

References 27 publications

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

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

Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

Thermal conductivity and diffusivity of carbon‐reinforced polyetherketoneketone composites

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