Publications by Michele Simoncelli

First-principles characterization of thermal conductivity in LaPO 4 -based alloys

Alloys based on lanthanum phosphate (LaPO4) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of these alloys, it is e ...

American Physical Society (APS)2024

Thermal conductivity of glasses: first-principles theory and applications

Nicola Marzari, Michele Simoncelli

Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity-the former neglects anharmonicity, the latter ...

NATURE PORTFOLIO2023

Wigner Formulation of Thermal Transport in Solids

Nicola Marzari, Michele Simoncelli

Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann transport equation for phonon wave packets. In glasses, instead, carriers ...

American Physical Society2022

Many-body Green?s function approach to lattice thermal transport

Nicola Marzari, Michele Simoncelli

Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e., with energy differences smaller tha ...

AMER PHYSICAL SOC2022

Thermal transport beyond Fourier, and beyond Boltzmann

Michele Simoncelli

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls in 1929, while in glasses the lack of per ...

EPFL2021

Generalization of Fourier’s Law into Viscous Heat Equations

Nicola Marzari, Andrea Cepellotti, Michele Simoncelli

Heat conduction in dielectric crystals originates from the dynamics of atomic vibrations, whose evolution is well described by the linearized Boltzmann transport equation for the phonon populations. Recently, it was shown that thermal conductivity can be r ...

American Physical Society2020

Unified theory of thermal transport in crystals and glasses

Nicola Marzari, Michele Simoncelli

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls, while in glasses the lack of periodicity ...

NATURE PUBLISHING GROUP2019