Heat transport in silicon from first-principles calculations

By Keivan Esfarjani, Gang Chen, H. Stokes. 2011

625 citations recorded by the source corpus.

Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semiempirical potentials such as Stillinger-Weber's. By using the Green-Kubo formula and molecular dynamics simulations, we extract the bulk thermal conductivity. This method is accurate at high temperatures where three-phonon processes need to be included to higher orders, but may suffer from size scaling issues. Next, we use perturbation theory (Fermi golden rule) to extract the phonon lifetimes and compute the thermal conductivity $\ensuremath{\kappa}$ from the relaxation-time approximation. This method is valid at most temperatures, but will overestimate $\ensuremath{\kappa}$ at very high temperatures, where higher-order processes neglected in our calculations also contribute. As a test, these methods are applied to bulk crystalline silicon, and the results are compared and differences are discussed in more detail. The presented methodology paves the way for a systematic approach to model heat transport in solids using multiscale modeling, in which the relaxation time due to anharmonic three-phonon processes is calculated quantitatively, in addition to the usual harmonic properties such as phonon frequencies and group velocities. It also allows the construction of an accurate bulk interatomic potentials database.

Subfields: Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/44a3c618ba643c0120d954c8cfb7485ba47fb3b4

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The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Geophysics

1. Ronggui Yang
2. Xiaokun Gu
3. Zhiting Tian
4. Sangyeop Lee
5. Xiaobo Yin
6. Gang Chen
7. Yujie Wei
8. Baowen Li

In Materials Chemistry

1. Baowen Li
2. Xiaokun Gu
3. Sangyeop Lee
4. Ronggui Yang
5. Xiaobo Yin
6. Yujie Wei
7. Zhiting Tian
8. Gang Chen

Citations in the corpus

• Heat Transfer in Thermoelectric Materials and Devices (2013, methodology): “Besides, the accurate modeling of intrinsic phonon lifetimes from first-principles calculations [125,173], the importance of optical phonons in nanowires [173], the core defects, and the surface oxide layer [170] should also be considered.”
• Losses in plasmonics: from mitigating energy dissipation to embracing loss-enabled functionalities (2017, background): “In contrast, quasiballistic transport is induced when the heater dimension is comparable with or smaller than the phonon MFPs, as shown in Fig.”
• Colloquium: Phononic thermal properties of two-dimensional materials (2017, methodology): “The phonon dispersion and phonon scattering in this equation can be calculated to reasonably good accuracy by using first-principles-based calculations (Esfarjani, Chen, and Stokes, 2011; Garg et al., 2011; Li, Lindsay et al., 2012).”