Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy
Journal article, 2022
molecular dynamics
clathrates
graphics processing unit acceleration
force constant potentials
molybdenum disulfide
thermal conductivity
Author
Joakim Brorsson
Applied Surface Chemistry
A. Hashemi
Aalto University
Zheyong Fan
Aalto University
Bohai University
Erik Fransson
Chalmers, Physics, Condensed Matter and Materials Theory
Fredrik Eriksson
Chalmers, Physics, Condensed Matter and Materials Theory
Tapio Ala-Nissila
Aalto University
Loughborough University
A. V. Krasheninnikov
Helmholtz
Aalto University
H. P. Komsa
University of Oulu
Aalto University
Paul Erhart
Chalmers, Physics, Condensed Matter and Materials Theory
Advanced Theory and Simulations
25130390 (eISSN)
Vol. 5 2 2100217Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations
Swedish Research Council (VR) (2020-04935), 2020-12-01 -- 2024-11-30.
Analysis and Modelling Service for Engineering Materials Studied with Neutrons
Swedish Research Council (VR) (2018-06482), 2018-11-01 -- 2020-12-31.
Subject Categories
Atom and Molecular Physics and Optics
Other Physics Topics
Theoretical Chemistry
DOI
10.1002/adts.202100217