相关论文: Accurate estimation of interfacial thermal conduct…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
We report on the diffusive-ballistic thermal conductance of multi-moded single-crystal silicon beams measured below 1 K. It is shown that the phonon mean-free-path $\ell$ is a strong function of the surface roughness characteristics of the…
We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
A unified understanding of interfacial thermal transport is missing due to the complicated nature of interfaces which involves complex factors such as interfacial bonding, interfacial mixing, surface chemistry, crystal orientation,…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
The presence of interfaces in semiconductor devices substantially hinders thermal transport, contributing disproportionately to the overall thermal resistance. However, approaches to enhance interfacial thermal transport remain scarce…
The "textbook" phonon mean free path (MFP) of heat carrying phonons in silicon at room temperature is ~40 nm. However, a large contribution to the thermal conductivity comes from low-frequency phonons with much longer MFPs. We present a…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
Thermal boundary conductance at a metal-dieletric interface is a quantity of prime importance for heat management at the nanoscale. While the boundary conductance is usually ascribed to the coupling between metal phonons and dielectric…
Overheating is a critical bottleneck limiting the performance and reliability of next-generation high-power and high-frequency electronics. Interfacial thermal resistance constitutes a significant portion of the total thermal resistance. In…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
A computationally efficient and accurate machine-learned (ML) interatomic potential is developed for Ti$_{n+1}$C$_n$ MXenes. With a diverse set of structures computed with density functional theory, the trained ML potential demonstrates…
We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap…
Phonon reflection and transmission at the interfaces plays a fundamental role in cryogenic particle detectors, in which the optimization of the phonon signal at the sensor (in case of phonon-mediated detectors) or the minimization of the…