On the Thermal Conductivity and Local Lattice Dynamical Properties of NASICON Solid Electrolytes

T Böger, T Bernges, MT Agne, P Canepa… - Journal of the …, 2024‏ - ACS Publications
The recent development of solid-state batteries brings them closer to commercialization and
raises the need for heat management. The NASICON material class (Na1+ x Zr2P x Si3–x …

Impact of classical statistics on thermal conductivity predictions of BAs and diamond using machine learning molecular dynamics

H Zhou, S Zhou, Z Hua, K Bawane, T Feng - Applied Physics Letters, 2024‏ - pubs.aip.org
Machine learning interatomic potentials (MLIPs) have greatly enhanced molecular dynamics
(MD) simulations, achieving near-first-principles accuracy in thermal conductivity studies. In …

Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling

L Legenstein, L Reicht, S Wieser… - npj Computational …, 2025‏ - nature.com
Understanding heat transport in organic semiconductors is of fundamental and practical
relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo) acenes …

[PDF][PDF] DC 20052, USA

H Dong, Y Shi, P Ying, K Xu, T Liang, Y Wang, Z Zeng‏ - researchgate.net
Molecular dynamics (MD) simulations play an important role in understanding and
engineering heat transport properties of complex materials. An essential requirement for …