247 citations · 423 across the 7 of their papers we have counts for
7 papers
kALDo 2.0: Scalable Thermal Transport from First Principles and Machine Learning Potentials
Giuseppe Barbalinardo, Zekun Chen, Dylan Folkner +5
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned intera…
Elastic moduli and thermal conductivity of quantum materials at finite temperature
Dylan A. Folkner, Zekun Chen, Giuseppe Barbalinardo +2
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-…
Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling
Giuseppe Barbalinardo, Zekun Chen, Haikuan Dong +2
Anomalous heat transport in one-dimensional nanostructures, such as nanotubes and nanowires, is a widely debated problem in condensed matter and statistical physics, with contradic…
Mode Localization and Suppressed Heat Transport in Amorphous Alloys
Nicholas W. Lundgren, Giuseppe Barbalinardo, Davide Donadio
Glasses usually represent the lower limit for the thermal conductivity of solids, but a fundamental understanding of lattice heat transport in amorphous materials can provide desig…
Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren +1
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and co…
Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnGe compounds
Claudia Mangold, Shunda Chen, Giuseppe Barbalinardo +7
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal pr…
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio +1
We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals…