Predicting lattice thermal conductivity via machine learning: a mini review
Y Luo, M Li, H Yuan, H Liu, Y Fang - NPJ Computational Materials, 2023 - nature.com
Over the past few decades, molecular dynamics simulations and first-principles calculations
have become two major approaches to predict the lattice thermal conductivity (κ L), which …
have become two major approaches to predict the lattice thermal conductivity (κ L), which …
Robustness of local predictions in atomistic machine learning models
Machine learning (ML) models for molecules and materials commonly rely on a
decomposition of the global target quantity into local, atom-centered contributions. This …
decomposition of the global target quantity into local, atom-centered contributions. This …
Mechanism of charge transport in lithium thiophosphate
Lithium ortho-thiophosphate (Li3PS4) has emerged as a promising candidate for solid-state
electrolyte batteries, thanks to its highly conductive phases, cheap components, and large …
electrolyte batteries, thanks to its highly conductive phases, cheap components, and large …
[HTML][HTML] Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials
Molecular dynamics (MD) simulations play an important role in understanding and
engineering heat transport properties of complex materials. An essential requirement for …
engineering heat transport properties of complex materials. An essential requirement for …
Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions,
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
Diffuson‐Dominated and Ultra Defect‐Tolerant Two‐Channel Thermal Transport in Hybrid Halide Perovskites
Organic‐inorganic hybrid halide perovskites show a unique two‐channel thermal transport
through propagons and diffusons, largely affecting other energy carriers for opto‐and …
through propagons and diffusons, largely affecting other energy carriers for opto‐and …
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses
We show that vertex corrections to the quasiharmonic Green-Kubo theory of heat transport in
insulators naturally lead to a generalization of the expression for the conductivity that could …
insulators naturally lead to a generalization of the expression for the conductivity that could …
[HTML][HTML] Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials
F Grasselli - The Journal of Chemical Physics, 2022 - pubs.aip.org
The effects of the finite size of the simulation box in equilibrium molecular dynamics
simulations are investigated for prototypical superionic conductors of different types, namely …
simulations are investigated for prototypical superionic conductors of different types, namely …
Enhanced ionic conductivity of protonated antiperovskites via tuning lattice and rotational dynamics
The thermodynamically more stable lithium halide hydroxide, Li2OHCl, is experimentally
easier to synthesize than Li3OCl. However, the protonated antiperovskite has low ionic …
easier to synthesize than Li3OCl. However, the protonated antiperovskite has low ionic …
Machine learning boosted study of the thermal conductivity of Janus PtSTe van der Waals heterostructures
Calculating the thermal conductivity of heterostructures with multiple layers presents a
significant challenge for state-of-the-art ab initio methods. In this study we introduce an …
significant challenge for state-of-the-art ab initio methods. In this study we introduce an …