Influence of isotope scattering on the thermal conductivity of diamond

Sparavigna, Amelia Carolina

doi:10.1103/physrevb.65.064305

Cited by 54 publications

(47 citation statements)

References 26 publications

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“…Numerous theoretical investigations of the thermal transport properties of carbon based materials such as diamond [1][2][3], graphite [4][5], graphene [6][7][8][9] and carbon nanotubes [10][11][12][13][14][15][16][17][18][19][20][21] have been performed in recent years partly because these materials possess the highest known thermal conductivities [22][23][24][25][26][27][28][29][30]. Theoretical investigations of phonon thermal transport in materials commonly employ either molecular dynamics (MD) simulations or Boltzmann transport approaches.…”

Section: Introductionmentioning

confidence: 99%

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

2010

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We have examined the commonly used Tersoff and Brenner empirical interatomic potentials in the context of the phonon dispersions in graphene. We have found a parameter set for each empirical potential that provides improved fits to some structural data and to the in-plane phonon dispersion data for graphite. These optimized parameter sets yield values of the acoustic phonon velocities that are in better agreement with measured data. They also provide lattice thermal conductivity values in single-walled carbon nanotubes that are considerably improved compared to those obtained from the original parameter sets.

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Section: Introductionmentioning

confidence: 99%

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

2010

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“…The overall higher phonon frequencies with pressure are responsible for the majority of the increase in k L since this dramatically decreases the three-phonon scattering rates.. To highlight the connection between the optic phonon frequencies and k L the inset to Fig. 4 shows the calculated maximum optic phonon frequency, ω LTO , plotted against P [53]. It is evident that the rise in ω LTO with P tracks with the corresponding increase in k L .…”

Section: Resultsmentioning

confidence: 96%

“…However, the importance of the coupling between acoustic and optic modes in diamond has been noted previously [26,52,53]. While optic phonons carry little heat they are key participants in phonon-phonon scattering processes that limit k L .…”

Section: Resultsmentioning

confidence: 99%

Thermal conductivity of diamond under extreme pressure: A first-principles study

2012

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Using a first principles approach based on density functional perturbation theory and an exact numerical solution to the phonon Boltzmann equation, we show that application of large compressive hydrostatic pressure dramatically increases the thermal conductivity of diamond.We connect this enhancement to the overall increased frequency scale with pressure, which makes acoustic velocities larger and reduces phonon-phonon scattering rates. Of particular importance is the often neglected fact that heat-carrying acoustic phonons are coupled through lattice anharmonicity to higher frequency optic modes. An increase in optic mode frequencies with pressure weakens this coupling and contributes to driving the diamond thermal conductivities to far larger values than in any material at ambient pressure and temperature. 63.20.kg, 71.15Mb 2

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“…More recently, an iterative approach to solve exactly the linearized phonon BTE has been achieved 8 and subsequently applied to bulk semiconductors [9][10][11][12] and to superlattices. 13,14 The only inputs to this approach are the harmonic and thirdorder anharmonic interatomic force constants ͑IFCs͒.…”

Section: Introductionmentioning

confidence: 99%

Ab initiotheory of the lattice thermal conductivity in diamond

et al. 2009

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We present a first-principles theoretical approach to calculate the lattice thermal conductivity of diamond based on an exact solution of the Boltzmann transport equation. Density-functional perturbation theory is employed to generate the harmonic and third-order anharmonic interatomic force constants that are required as input. A central feature of this approach is that it provides accurate representations of the interatomic forces and at the same time introduced no adjustable parameters. The calculated lattice thermal conductivities for isotopically enriched and naturally occurring diamond are both in very good agreement with experimental data. The role of the scattering of heat-carrying acoustic phonons by optic branch phonons is also investigated. We show that inclusion of this scattering channel is indispensable in properly describing the thermal conductivity of semiconductors and insulators. The accurate adjustable-parameter-free results obtained herein highlight the promise of this approach in providing predictive descriptions of the lattice thermal conductivity of materials.

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Influence of isotope scattering on the thermal conductivity of diamond

Cited by 54 publications

References 26 publications

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

Thermal conductivity of diamond under extreme pressure: A first-principles study

Ab initiotheory of the lattice thermal conductivity in diamond

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