<i>Ab initio</i>theory of the lattice thermal conductivity in diamond

Ward, Allen C.; Broido, David; Stewart, Derek A.; Deinzer, Gernot

doi:10.1103/physrevb.80.125203

Cited by 553 publications

(491 citation statements)

References 47 publications

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“…The highest phonon frequency of BC12 carbon is located at Γ point with a value of ∼1150 cm −1 , which is lower than ∼1350 cm −1 for perfectly sp 3 bonded diamond. 38 Throughout the entire Brillouin zone, no imaginary frequencies are observed, confirming the dynamical stability of BC12 carbon.…”

Section: Fig 3: (Color Online) X-ray Diffraction (Xrd) Patterns (A)supporting

confidence: 50%

Computational prediction of body-centered cubic carbon in an all-sp3six-member ring configuration

Lian

et al. 2015

Phys. Rev. B

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Recent shock compression experiments produced clear evidence of a new carbon phase, but a full structural identification has remained elusive. Here we establish by ab initio calculations a bodycentered cubic carbon phase in Ia3d (O 10 h ) symmetry, which contains twelve atoms in its primitive cell, thus termed BC12, and comprises all-sp 3 six-membered rings. This structural configuration places BC12 carbon in the same bonding type as cubic diamond, and its stability is verified by phonon mode analysis. Simulated x-ray diffraction patterns provide an excellent match to the previously unexplained distinct diffraction peak found in shock compression experiments. Electronic band and density of states calculations reveal that BC12 is a semiconductor with a direct band gap of ∼ 2.97 eV. These results provide a solid foundation for further exploration of this new carbon allotrope.

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Section: Fig 3: (Color Online) X-ray Diffraction (Xrd) Patterns (A)supporting

confidence: 50%

Computational prediction of body-centered cubic carbon in an all-sp3six-member ring configuration

Lian

et al. 2015

Phys. Rev. B

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“…Similar behavior has been previously noted in Si and Ge [7,30]. For systems with very strong N scattering relative to U scattering, such as in diamond [9][10][11], graphene [31,32] and carbon nanotubes [22,33], the full solution to the BTE is required to accurately determine κ L .…”

Section: Thermal Transport and Anharmonic Ifcsmentioning

confidence: 72%

“…We found that including only 1 st nearest neighbors required very large changes to the anharmonic IFCs in order to enforce the TI conditions and thus was not included here. We have also used a reciprocal-space DFPT approach (black dashed curve) to calculate the anharmonic IFCs and to calculate κ natural , which extends the interactions to 7 th nearest neighbors and includes long range Coulomb interactions [7,[9][10][11][49][50]. As can be seen in Figure 3, the calculated κ natural is fairly insensitive to the nearest neighbor cut-off radius.…”

Section: Test Cases (Si Ge and Gaas)mentioning

confidence: 99%

Ab initiothermal transport in compound semiconductors

2013

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We use a recently developed ab initio approach to calculate the lattice thermal conductivities of compound semiconductors. An exact numerical solution of the phonon Boltzmann transport equation is implemented, which uses harmonic and anharmonic interatomic force constants determined from density functional theory as inputs. We discuss the method for calculating the anharmonic interatomic force constants in some detail, and we describe their role in providing accurate thermal conductivities in a range of systems. This first-principles approach obtains good agreement with experimental results for well-characterized systems (Si, Ge, and GaAs).We determine the intrinsic upper bound to the thermal conductivities of cubic aluminum-V, gallium-V, and indium-V compounds as limited by anharmonic phonon scattering. The effects of phonon-isotope scattering on the thermal conductivities are examined in these materials and compared to available experimental data. We also obtain the lattice thermal conductivities of other technologically important materials, AlN and SiC. For most materials, good agreement with the experimental lattice thermal conductivities for naturally occurring isotopic compositions is found. We show that the overall frequency scale of the acoustic phonons and the size of the gap between acoustic and optic phonons play important roles in determining the lattice thermal 2 conductivity of each system. The first-principles approach used here can provide quantitative predictions of thermal transport in a wide range of systems. 63.20.kg,

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“…Point defect scattering is important for the κ L variations in solid solution of TE material systems as already mentioned, [90][91][92][93][94][95] as well as in the isotope effect. 97,156 It is noteworthy that the solid solutions may also interfere electrical transport, which makes the net increase in ZT values rely on the competition between the mobility loss and the reduction on κ L . 94 Grain boundaries can scatter long-wavelength phonons which otherwise are hard to be interfered with by other mechanisms, i.e., τ -1 B ¼ v g =L(L is the grain size).…”

Section: From the Conventional Phonon-phonon Interactions To Nanostrumentioning

confidence: 99%

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

et al. 2016

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During the last two decades, we have witnessed great progress in research on thermoelectrics. There are two primary focuses. One is the fundamental understanding of electrical and thermal transport, enabled by the interplay of theory and experiment; the other is the substantial enhancement of the performance of various thermoelectric materials, through synergistic optimisation of those intercorrelated transport parameters. Here we review some of the successful strategies for tuning electrical and thermal transport. For electrical transport, we start from the classical but still very active strategy of tuning band degeneracy (or band convergence), then discuss the engineering of carrier scattering, and finally address the concept of conduction channels and conductive networks that emerge in complex thermoelectric materials. For thermal transport, we summarise the approaches for studying thermal transport based on phonon-phonon interactions valid for conventional solids, as well as some quantitative efforts for nanostructures. We also discuss the thermal transport in complex materials with chemical-bond hierarchy, in which a portion of the atoms (or subunits) are weakly bonded to the rest of the structure, leading to an intrinsic manifestation of part-crystalline part-liquid state at elevated temperatures. In this review, we provide a summary of achievements made in recent studies of thermoelectric transport properties, and demonstrate how they have led to improvements in thermoelectric performance by the integration of modern theory and experiment, and point out some challenges and possible directions. INTRODUCTION Thermoelectric (TE) materials are materials that can generate useful electric potentials when subjected to a temperature gradient (known as the Seebeck effect). Conversely, they also transfer heat against the temperature gradient when a current is driven against this potential (known as the Peltier effect). They are promising energy materials with many applications, such as waste heat harvesting, radioisotope TE power generation, and solid state Peltier refrigeration, all of which are driving growing research interest. A key challenge is to improve the TE properties in order to obtain more efficient energy conversion and in turn enable new practical applications. Good TE materials must have excellent electrical transport properties, measured by the TE power factor ( = S 2 σ, where S is the Seebeck coefficient and σ is the electrical conductivity), and also a very low thermal conductivity κ (composed of the electronic contribution κ e , the lattice contribution κ L , and the bipolar contribution κ bi ). Combining the two aspects gives us the dimensionless figure of merit ZT,

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Ab initiotheory of the lattice thermal conductivity in diamond

Cited by 553 publications

References 47 publications

Computational prediction of body-centered cubic carbon in an all-sp3six-member ring configuration

Computational prediction of body-centered cubic carbon in an all-sp3six-member ring configuration

Ab initiothermal transport in compound semiconductors

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

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