We demonstrate optimization of thermal conductance across nanostructures by develo**
a method combining atomistic Green's function and Bayesian optimization. With an aim to …

With the advances in materials and integration of electronics and thermoelectrics, the
demand for novel crystalline materials with ultimate high/low thermal conductivity is …

As one fundamental problem in materials science research, thermal transport across grain
boundaries is critical to many energy-related applications. Due to the complexity of grain …

Engineering microstructural defects, like grain boundaries, offers superior control over
transport properties in energy materials. However, technological advancement requires …

In silicon, lattice thermal conductivity plays an important role in a wide range of applications
such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in …

Nanograined bulk alloys based on bismuth telluride (Bi2Te3) are the dominant materials for
room-temperature thermoelectric applications. In numerous studies, existing bulk phonon …

Advances in materials informatics (MI), which combines material property calculations/
measurements and informatics algorithms, have realized properties in the nanostructures of …

In this article, two main approaches to the prediction of thermal conductivities by molecular
dynamics (MD) simulations are discussed, namely non-equilibrium molecular dynamics …

While various methods have been proposed to modulate interfacial heat transport in
semiconductors and metals, the intrinsic mechanisms by which twist angle affects interfacial …

Nanoscale interfaces, such as grain boundaries (GBs) within a polycrystalline material, play
an important role in suppressing the phonon heat transport. The interfacial thermal …