相关论文: A calculation method to estimate thermal conductiv…

To understand the essential properties of Dirac crystals, such as their thermal conductivity, we require models that consider the interaction between Dirac electrons and dispersive acoustic phonons. The exceptionally high thermal…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

Thermal conductivity is a critical material property in numerous applications, such as those related to thermoelectric devices and heat dissipation. Effectively modulating thermal conductivity has become a great concern in the field of heat…

We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or…

High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…

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,…

Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously…

Starting from our previous work where we have obtained a system of coupled integro-differential equations for acoustic sound waves and phonon density fluctuations in 2D crystals, we derive here the corresponding hydrodynamic equations and…

Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to the mean free path (MFP) of a given phonon mode, MFP…

Recent experiments have shown surprisingly large thermal time constants in suspended graphene ranging from 10 to 100 ns in drums with a diameter ranging from 2 to 7 microns. The large time constants and their scaling with diameter points…

We numerically model key building blocks of a phononic integrated circuit that enable phonon routing in high-acoustic-index waveguides. Our particular focus is on Gallium Nitride-on-sapphire phononic platform which has recently demonstrated…

Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…

The Korringa-Kohn-Rostoker method with the coherent potental approximation (KKR-CPA) is applied to study the first superconducting high entropy alloy (HEA) Ta34Nb33Hf8Zr14Ti11 (discovered in 2014 with Tc = 7.3 K), focusing on estimations of…

We investigate the evolution of the cross-plane thermal conductivity $\kappa$ of superlattices (SLs) as interfaces change from perfectly abrupt to totally intermixed, by using non-equilibrium molecular dynamics simulations in combination…

Understanding thermal transport in silicon nanostructures is crucial for effective thermal management in semiconductor devices. In such nanostructures, boundary scattering can significantly reduce thermal conductivity. Diffusive boundary…

Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…

Heat transport in two-dimensions is fundamentally different from that in three dimensions. As a consequence, the thermal properties of 2D materials are of great interest, both from scientific and application point of view. However, few…

High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper their development. In this work, a large family of…

Searching for ambient-pressure conventional superconductors with critical temperatures (TC) higher than 40 K is a key challenge in the field of high-temperature superconductivity, mainly due to lack of efficient and effective models to…

Crystalline materials with ultralow thermal conductivity are highly desirable for thermoelectric applications. Many known crystalline materials with low thermal conductivity, including PbTe and Bi2Te3, possess a special kind of chemical…