This computational research study will analyze the multi-physics of lithium ion insertion into a silicon nanowire in an attempt to explain the electrochemical kinetics at the nanoscale and quantum level. The electron coherent states and a quantum field version of photon density waves will be the joining theories that will explain the electron-photon interaction within the lithium-silicon lattice structure. These two quantum particles will be responsible for the photon absorption rate of silicon atoms that are hypothesized to be the leading cause of breaking diatomic silicon covalent bonds that ultimately leads to volume expansion. It will be demonstrated through the combination of Maxwell stress tensor, optical amplification and path integrals that a stochastic analyze using a variety of Poisson distributions that the anisotropic expansion rates in the <110>, <111> and <112> orthogonal directions confirms the findings ascertained in previous works made by other research groups. The computational findings presented in this work are similar to those which were discovered experimentally using transmission electron microscopy (TEM) and simulation models that used density functional theory (DFT) and molecular dynamics (MD). The refractive index and electric susceptibility parameters of lithiated silicon are interwoven in the first principle theoretical equations and appears frequently throughout this research presentation, which should serve to demonstrate the importance of these parameters in the understanding of this component in lithium ion batteries.

This computational research study attempts to explain the process that leads to volume expansion during insertion of lithium ions into a silicon nanowire. During lithiation, electrons flow through the nanowire in the opposing direction of lithium ions insertion. This causes an applied electromagnetic field which is described as being a quantum mechanical version of photon density wave theory. A series of events are calculated as the individual electrons and photons travels through the lithiated silicon nanowire. The hypothesis that will be presented employs the Maxwell stress tensor to calculate the refractive indices in three orthogonal directions during lithiation. The quantum harmonic oscillator and the electromagnetic intensity will be utilized in this presentation to calculate the energy of electrons and optical amplification of the electromagnetic field respectively. The main focus of this research study will use electron scattering theory, spontaneous and stimulated emission theory to model the breaking of cohesion bonds between silicon atoms that ultimately leads to excessive volume expansion that is witnessed during the lithiation process in Si nanowires.

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 li

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&rsquo;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 work to be ten times greater charge capacity than carbon base anode material for lithium ion batteries.

This computational research study will compare the specific charge capacity (SCC) between lithium ions inserted into crystallize silicon (c-Si) nanowires versus sodium ions inserted into amorphous silicon (a-Si) nanowires. It will be demonstrated that the potential energy V(r) within the lithium-silicon nanowire supports a coherent energy state model with discrete electron particles while the sodium-silicon nanowire potential energy will be discovered to be essentially zero and thus the electron current that travels through the sodiated silicon nanowire will be modeled as free electron with wave-like characteristics. This is due to the vast differences in the electric fields of the lithiated and sodiated silicon nanowires where the electric fields are of the order of 1e10 V/m and 1e-15 V/m respectively. The main reason for the great disparity in electric fields are due to the present of optical amplification within lithium ions and the absence of this process within sodium ions. It will be shown that optical amplification develops coherent optical interactions which is the primary reason for the surge of specific charge capacity in the lithiated silicon nanowire. Conversely, the lack of optical amplification is the reason for the incoherent optical interactions within sodium ions which is the reason for the low presence of SCC in sodiated silicon nanowires.