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cond-mat.mtrl-sci2019
Lithiation-delithiation cycles of amorphous Si nanowires investigated by molecular dynamics simulations
Julien Godet, Teute Bunjaku, Mathieu Luisier
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires (-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Mo…
cond-mat.mtrl-sci2018
Thermal Properties of Disordered LixMoS2 - An Ab-Initio Study
Teutë Bunjaku, Mathieu Luisier
An atomistic study of the thermal properties of lithiated molybdenum disulfide (MoS2) is presented and an explanation for the experimentally determined anisotropic behavior of the…
cond-mat.mtrl-sci2018
Electronic Properties of Lithiated SnO-based Anode Materials
Dominik Bauer, Teute Bunjaku, Andreas Pedersen +1
In this paper we use an ab-initio quantum transport approach to study the electron current flowing through lithiated SnO anodes for potential applications in Li-ion batteries. By i…