Repository logo
 

Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Fujikake, So 
Deringer, Volker L 
Lee, Tae Hoon 
Elliott, Stephen R 

Abstract

We demonstrate how machine-learning based interatomic potentials can be used to model guest atoms in host structures. Specifically, we generate Gaussian approximation potential (GAP) models for the interaction of lithium atoms with graphene, graphite, and disordered carbon nanostructures, based on reference density functional theory data. Rather than treating the full Li-C system, we demonstrate how the energy and force differences arising from Li intercalation can be modeled and then added to a (prexisting and unmodified) GAP model of pure elemental carbon. Furthermore, we show the benefit of using an explicit pair potential fit to capture "effective" Li-Li interactions and to improve the performance of the GAP model. This provides proof-of-concept for modeling guest atoms in host frameworks with machine-learning based potentials and in the longer run is promising for carrying out detailed atomistic studies of battery materials.

Description

Keywords

cond-mat.mtrl-sci, cond-mat.mtrl-sci

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

148

Publisher

AIP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Isaac Newton Trust (1624(n))
Engineering and Physical Sciences Research Council (EP/P022596/1)
Isaac Newton Trust (17.08(c))
Leverhulme Trust (ECF-2017-278)
Relationships
Is supplemented by: