Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.06.047
Abstract: Abstract Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the increasing research interests in two-dimensional materials,… read more here.
Keywords: lattice thermal; accuracy; thermal conductivity; conductivity ... See more keywords
Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentials
Sign Up to like & getrecommendations! Published in 2018 at "Extreme Mechanics Letters"
DOI: 10.1016/j.eml.2018.08.002
Abstract: Abstract Full atom simulations have demonstrated the scalability for billions of atoms, but still suffered from the transferability of semi-empirical interatomic potentials. We propose a dynamic multiscale molecular dynamics (MD) simulation method with both high… read more here.
Keywords: force field; molecular dynamics; force; dynamics simulation ... See more keywords
Interatomic force laws that evade dynamic measurement
Sign Up to like & getrecommendations! Published in 2018 at "Nature Nanotechnology"
DOI: 10.1038/s41565-018-0277-x
Abstract: Measurement of the force between two atoms is performed routinely with the atomic force microscope. The shape of this interatomic force law is now found to directly regulate this capability: rapidly varying interatomic force laws,… read more here.
Keywords: laws evade; force laws; force; dynamic measurement ... See more keywords