Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles

We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS 3 ) by means of an iterative solution of the Boltzmann transport equation based on ab-initio force constants. Our results show that the thermal conductivity of these layers is anisotropic and highlight the importance of enforcing the fundamental symmetries in order to accurately describe the quadratic dispersion of the flexural phonon branch near the center of the Brillouin zone.

Body-centered-cubic structure and weak anharmonic phonon scattering in tungsten

It was recently found that the anharmonic phonon–phonon scattering in tungsten is extremely weak at high frequencies, leading to a predominance of electron–phonon scattering and consequently anomalous phonon transport behaviors. In this work, we calculate the phonon linewidths of W along high-symmetry directions from first principles. We find that the weak phonon–phonon scattering can be traced back to two factors. The first is the triple degeneracy of the phonon branches at the P and H points, a universal property of elemental body-centered-cubic (bcc) structures. The second is a relatively isotropic character of the phonon dispersions. When both are met, phonon–phonon scattering rates must vanish at the P and H points. The weak phonon–phonon scattering feature is also applicable to Mo and Cr. However, in other elemental bcc substances like Na, the isotropy condition is violated due to the unusually soft character of the lower transverse acoustic phonon branch along the Γ-N direction, opening emission channels and leading to much stronger phonon–phonon scattering. We also look into the distributions of electron mean-free paths (MFPs) at room temperature in tungsten, which can help engineer the resistivity of nanostructured W for applications such as interconnects.

Comment on “Giant electromechanical coupling of relaxor ferroelectrics controlled by polar nanoregion vibrations”

Manley et al. (Science Advances, 16 September 2016, p. e1501814) report the splitting of a transverse acoustic phonon branch below TC in the relaxor ferroelectric Pb[(Mg1/3Nb2/3)1−xTix]O3 with x = 0.30 using neutron scattering methods. Manley et al. argue that this splitting occurs because these phonons hybridize with local, harmonic lattice vibrations associated with polar nanoregions. We show that splitting is absent when the measurement is made using a different neutron wavelength, and we suggest an alternative interpretation.

Modeling of Polarization-Specific Phonon Transmission Through Interfaces

In this work, the atomistic Green’s function method is extended to compute transmission functions for each phonon polarization. The eigenvectors and eigenvalues of the overall density of states matrices are manipulated to yield a density of states matrix for each polarization. A decomposed self-energy is calculated from the density of states matrix for each polarization and used to calculate the transmission function for a particular phonon branch. In a pure bulk material such as silicon, each transmission function exhibits a frequency-independent value of unity. In heterogeneous bulk materials, the transmission function is reduced significantly due to the junction of dissimilar materials.

The Dispersion Relation for the 1/sinh2 Potential in the Classical Limit

The dispersion relation for the inverse hyperbolic potential is calculated in the classical limit. This is shown for both the low amplitude phonon branch and the high amplitude soliton branch. It is shown that these results qualitatively follow the previously found ones for the inverse squared potential where explicit analytic solutions are known

Modeling of Polarization-Specific Phonon Transmission Functions Through Interfaces

The atomistic Green’s function (AGF) method has been used successfully in previous research to predict the transmission function for energy carriers at interfaces. In this work, the method is extended to capture the transmission function for each phonon polarization. The inputs for this extension are the same as for the original AGF method. Furthermore, this method does not require any complex manipulation of harmonic matrices and can be applied to different materials and geometries. The eigenvectors and eigenvalues of the overall density of states matrices are manipulated to yield the density of states matrix for each polarization. A decomposed self-energy is calculated from the density of states matrix for each polarization and used to calculate the transmission function for a particular phonon branch. In a pure bulk material such as silicon, each transmission function exhibits a frequency-independent value of unity, which matches the theoretical prediction. In heterogeneous bulk materials, the transmission function is reduced significantly due to the contact of dissimilar materials. The summation of the decomposed transmission functions is shown to reproduce the result from a direct AGF calculation in which all branches were treated together.