Related papers: Effects of bulk and interfacial anharmonicity on t…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
We here numerically investigate the heat transport behavior in a one-dimensional lattice with a soft-type (ST) anharmonic interparticle interaction. It is found that with the increase of system's temperature, while the introduction of ST…
We theoretically investigate the thermal boundary conductance across metal-nonmetal interfaces in the presence of the electron-phonon coupling not only in metal but also at interface. The thermal energy can be transferred from metal to…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Making use of first-principles calculations, we analyze the effect of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of P63/mmc ScH6 in the 100-160 GPa pressure range within the…
At the nanoscale, the thermal boundary conductance (TBC) and thermal conductivity are not intrinsic properties of interfaces or materials but depend on the nearby environment. However, most studies focused on single interfaces or…
We present experimental measurements of the thermal boundary conductance (TBC) from $77 - 500$ K across isolated heteroepitaxially grown ZnO films on GaN substrates. These data provide an assessment of the assumptions that drive the phonon…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
We argue that the relative thermal conductance between interfaces with different morphologies is controlled by crystal structure through $M_{min}/M_c > 1$, the ratio between the {\it minimum mode} count on either side $M_{min}$, and the…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…
The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
Upon impulsive optical excitation of solid-state materials, the non-equilibrium flow of energy from the excited electronic system to the lattice degrees of freedom typically happens in a few picoseconds. Here we identified the surface of…
GaN/AlN interfaces are essential in advanced high-power and high-frequency electronic devices, where effective thermal management is crucial for optimal performance and reliability. This work investigates the thermal boundary conductance…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
AlN-GaN heterostructures are central to high-power and high-frequency electronics, including RF devices, power converters, and AI accelerators. An intermediate Al1-xGaxN (AlGaN) layer is often present, either unintentionally during growth…