Prof. Davide Donadio, University of California Davis
Modeling Thermal Transport in Realistic Materials
Nanometer-thin thermal insulators and nanodevices that enable the dynamic control of thermal transport are long sought-after in nanoelectronics and renewable energy technologies. To design such systems, it is necessary to understand and compute phonon transport in complex non-crystalline materials.
Here I will discuss the use of atomistic simulations to compute heat transport in complex systems. In particular, I will illustrate an approach, named Quasi-Harmonic Green-Kubo, to calculate the thermal conductivity of solids, which naturally bridges the Boltzmann kinetic theory in crystals and the AllenFeldman model in glasses.
Applications ranging from carbon nanostructures to glassy alloys, intercalated layered materials and van der Waals heterostructures show that the atomistic simulations provide a complete and predictive framework to understand lattice thermal transport in a wide range of materials and devices across from the ballistic to the diffusive regime.
Davide Donadio is a theoretical materials scientist, currently Professor of Chemistry at UC Davis. He earned his Ph.D. in 2003 at the University of Milan, with a work that featured electronic structure calculations and molecular dynamics simulations of silicate glasses. He then moved to ETH Zurich (Prof. Parrinello’s group), where he studied materials at extreme conditions and crystal nucleation. In 2007 he joined Prof. Galli’s group at UC Davis and worked on nanoscale heat transport in thermoelectric nanostructures.
From 2010 to 2015 he led the Max Planck Research Group for “Theory of nanostructures” at the MPI for Polymer Research in Mainz (Germany), investigating non-equilibrium processes at the nanoscale by molecular simulations. In 2014 he was appointed Ikerbasque professor at DIPC (Donostia, Spain), and in 2015 he moved to UC Davis, where he continues his research activity on crystallization, surface chemistry, and nanophononics. He is currently associate editor of Nanoscale and Microscale Thermophysical Engineering (Taylor&Francis), and he has authored ~140 peer-reviewed articles, two US patents and three book chapters. In 2022 Davide Donadio was elected AAAS Fellow “For distinguished contributions to the field of computational and theoretical chemistry, particularly for theoretical modeling of materials.