相关论文: Lattice thermal conductivity of disordered binary …
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
Combining the augmented space representation for phonons with a generalized version of Yonezawa-Matsubara diagrammatic technique, we have set up a formalism to seperate the coherent and incoherent part of the total intensity of thermal…
In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
Disorder-free localization is a paradigm of strong ergodicity breaking that has been shown to occur in global quenches of lattice gauge theories when the system is initialized in a superposition over an extensive number of gauge sectors.…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
The amorphous solids can be theoretically modeled by anharmonic disordered lattices. However, most of theoretical studies on thermal conductivity in anharmonic disordered lattices only focus on the potentials of hard-type (HT)…
The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were…
We study the thermal conductivity, at fixed positive temperature, of a disordered lattice of harmonic oscillators, weakly coupled to each other through anharmonic potentials. The interaction is controlled by a small parameter $\epsilon >…
We study numerically how the energy spreads over a finite disordered nonlinear one-dimensional lattice, where all linear modes are exponentially localized by disorder. We establish emergence of dynamical thermalization, characterized as an…
We study the transport and localization properties of scalar vibrations on a lattice with random bond strength by means of the transfer matrix method. This model has been recently suggested as a means to investigate the vibrations and heat…
We have investigated the effect of interlayer twist angle on lattice thermal conductivity (LTC) and band gap renormalization in boron nitride and carbon Moir\'e diamanes. Moment tensor potentials were used for calculating energies and…
We calculate numerically the normal modes of vibrations in 3D jammed packings of soft spheres as a function of the packing fraction and obtain the energy diffusivity, a spectral measure of transport that controls sound propagation and…
Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…
The impact of dispersion relations, anisotropy, and Brillouin zone structure on intrinsic phonon scattering rates has been assessed within the harmonic approximation-perturbation theory approach for lattice dynamics. Anisotropic nonlinear…
We obtain the frequency and temperature dependence of the conductivity for (disordered) solids, where the temperature dependence is defined in terms of the related thermodynamic state function in exponential (or power law, etc.) forms. The…
Motivated by recent experiments on disordered heavy-fermion materials, we study the effect of correlated disorder in Kondo lattice. Correlations between the impurities are considered at the two-particle level. We use mean-field theory…
In this paper, a multiple-relaxation-time lattice Boltzmann model with an off-diagonal collision matrix was adopted to predict the effective thermal conductivities of the anisotropic heterogeneous materials whose components are also…