Density Functional Theory Analysis that Explains the Volume Expansion in Prelithiated Silicon Nanowires

Donald C. Boone
Additional contact information
Donald C. Boone: Nanoscience Research Institute, USA

European Journal of Applied Physics, 2024, vol. 6, issue 2, 31-35

Abstract: This research is a theoretical study that simulates the volume expansion of a prelithiated silicon nanowire during lithium-ion insertion and the application of an electric current. Utilizing density functional theory (DFT) the ground state energy Eg (x) of prelithiated silicon (LixSi) is defined as a function of the lithium-ion (Li+) concentration (x). As the Li+ are increased, Eg (x) become increasingly stable from x = 1.00 through x = 2.415 and decrease in stability as the lithium-ion concentration becomes x > 2.415 until full lithiation of the silicon nanowire is reached at x = 3.75. After the determination of the lithiated silicon ground state energies, an electric current is applied to the lithiated silicon nanowire at various Li+ concentrations x. It was discovered that the volume expansion began at approximately x = 3.25 and increased to over 300% of the original volume of a pristine silicon nanowire at x = 3.75 which at this point was full lithiation. This is in sharp contrast to prior research studies where the ground state energy was not considered. In previous studies, the computation of the volume expansion starts approximately at x = 0.75 and produces a continuous nonlinear volume expansion until the process is terminated at full lithiation.

Keywords: Density functional theory; prelithiate (search for similar items in EconPapers)
Date: 2024
References: Add references at CitEc
Citations:

Downloads: (external link)
https://eu-opensci.org/index.php/ejphysics/article/view/11305 Abstract page (text/html)
https://eu-opensci.org/index.php/ejphysics/article/download/11305/2179 Full text (application/pdf)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:epw:physic:v:6:y:2024:i:2:id:11305

DOI: 10.24018/ejphysics.2024.6.2.305

Access Statistics for this article

More articles in European Journal of Applied Physics from European Open Science
Bibliographic data for series maintained by Support Team ().