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Cubuk, E.D., Wang, W.L., Zhao, K., Vlassak, J.J., Suo, Z. and Kaxiras, E. (2013) Morphological Evolution of Si Nanowires upon Lithiation: A First Principles Multiscale Model. Nano Letters, 13, 2011-2015.
https://doi.org/10.1021/nl400132q

has been cited by the following article:

• TITLE: Reduction of Anisotropic Volume Expansion and the Optimization of Specific Charge Capacity in Lithiated Silicon Nanowires

  AUTHORS: Donald C. Boone

  KEYWORDS: Silicon, Nanowire, Lithium, Batteries

  JOURNAL NAME: World Journal of Nano Science and Engineering, Vol.9 No.2, June 30, 2019

  ABSTRACT: This computational research study analyzes the increase of the specific charge capacity that comes with the reduction of the anisotropic volume expansion during lithium ion insertion within silicon nanowires. This research paper is a continuation from previous work that studied the expansion rate and volume increase. It has been determined that when the lithium ion concentration is decreased by regulating the amount of Li ion flux, the lithium ions to silicon atoms ratio, represented by x, decreases within the amorphous lithiated silicon (a-LixSi) material. This results in a decrease in the volumetric strain of the lithiated silicon nanowire as well as a reduction in Maxwell stress that was calculated and Young’s elastic module that was measured experimentally using nanoindentation. The conclusion as will be seen is that as there is a decrease in lithium ion concentration there is a corresponding decrease in anisotropic volume and a resulting increase in specific charge capacity. In fact the amplification of the electromagnetic field due to the electron flux that created detrimental effects for a fully lithiated silicon nanowire at x = 3.75 which resulted in over a 300% volume expansion becomes beneficial with the decrease in lithium ion flux as x approaches 0.75, which leads to a marginal volume increase of ~25 percent. This could lead to the use of crystalline silicon, c-Si, as an anode material that has been demonstrated in many previous research works to be ten times greater charge capacity than carbon base anode material for lithium ion batteries.