Anharmonic lattice vibrations play pivotal roles in the thermal dynamics in condense matters
and affect how the atoms interact and conduct heat. An in-depth understanding of the …

Desalination stands as a pivotal solution amid global water scarcity, increasingly relying on
nanocomposites for transformative advancements. Desalination solves water scarcity, but …

β-Ga 2 O 3 is a wide-bandgap semiconductor of significant technological importance for
electronics, but its low thermal conductivity is an impeding factor for its applications. In this …

High‐order force constant expansions can provide accurate representations of the potential
energy surface relevant to vibrational motion. They can be efficiently parametrized using …

Abstract Machine learning (ML) enables the development of interatomic potentials with the
accuracy of first principles methods while retaining the speed and parallel efficiency of …

Molecular dynamics simulations provide a versatile framework to study interfacial heat
transport, but their accuracy remains limited by the accuracy of available interatomic …

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 …

We introduce a deep neural network (DNN) framework called the Real-space Atomic
Decomposition NETwork (radnet), which is capable of making accurate predictions of …

Computing vibrational properties of crystals in the presence of complex defects often
necessitates the use of (semi-) empirical potentials, which are typically not well …

With the ongoing miniaturization of devices and structures, thermal management has
become increasingly crucial to the performance and reliability of modern electronics. As the …