Electronic structure of LiSi

Kubota, Y.; Escaño, Mary Clare Sison; Nakanishi, Hiroshi; Kasai, Hideaki

doi:10.1016/j.jallcom.2007.04.097

Cited by 40 publications

(33 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…50 Mulikan analysis yields a charge of 0.34|e| for each Li and −0.34|e| for each Si establishing Li as cationic contrary to a previous analysis. 49 DFT predicts a novel P4/mmm phase with a formation energy of 0.07 eV p.f.u. at 0 GPa.…”

Section: A LI 1 Si 1 Layered Structuresmentioning

confidence: 98%

Thermodynamically stable lithium silicides and germanides from density functional theory calculations

Morris¹,

Grey²,

Pickard³

2014

Phys. Rev. B

113

View full text Add to dashboard Cite

High-throughput density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological rôle as Liion battery (LIB) anodes. The calculations comprise structural optimisations on crystal structures obtained by swapping atomic species to Li-Si and Li-Ge from the X-Y structures in the International Crystal Structure Database, where X={Li,Na,K,Rb,Cs} and Y={Si,Ge,Sn,Pb}. To complement this at various Li-Si and Li-Ge stoichiometries, ab initio random structure searching (AIRSS) was also performed. Between the ground-state stoichiometries, including the recently found Li 17 Si 4 phase, the average voltages were calculated, indicating that germanium may be a safer alternative to silicon anodes in LIB, due to its higher lithium insertion voltage. Calculations predict high-density Li 1 Si 1 and Li 1 Ge 1 P4/mmm layered phases which become the ground state above 2.5 and 5 GPa respectively and reveal silicon and germanium's propensity to form dumbbells in the Li x Si, x = 2.33 − 3.25 stoichiometry range. DFT predicts the stability of the Li 11 Ge 6 Cmmm, Li 12 Ge 7 Pnma and Li 7 Ge 3 P32 1 2 phases and several new Li-Ge compounds, with stoichiometries

show abstract

Section: A LI 1 Si 1 Layered Structuresmentioning

confidence: 98%

Thermodynamically stable lithium silicides and germanides from density functional theory calculations

Morris¹,

Grey²,

Pickard³

2014

Phys. Rev. B

113

View full text Add to dashboard Cite

show abstract

“…These experimental data provide insights for establishing physically based models. In parallel to these experiments, models of different length scales have been established, ranging from first-principles simulations, [25][26][27][28][29][30][31][32][33][34][35][36] molecular dynamics with empirical force fields on the atomic scale, [37][38][39][40][41][42] continuum-level simulations that couple field equations dictating Li transport and mechanical equilibrium. 9,12,[43][44][45][46][47][48][49][50][51][52][53][54][55] Together, this has opened a bottom-up avenue for developing high-performance LIBs, in contrast to the top-down approach adopted by the conventional battery development.…”

Section: Introductionmentioning

confidence: 99%

Chemomechanical modeling of lithiation-induced failure in high-volume-change electrode materials for lithium ion batteries

Zhang

2017

npj Comput Mater

View full text Add to dashboard Cite

The rapidly increasing demand for efficient energy storage systems in the last two decades has stimulated enormous efforts to the development of high-capacity, high-power, durable lithium ion batteries. Inherent to the high-capacity electrode materials is material degradation and failure due to the large volumetric changes during the electrochemical cycling, causing fast capacity decay and low cycle life. This review surveys recent progress in continuum-level computational modeling of the degradation mechanisms of high-capacity anode materials for lithium-ion batteries. Using silicon (Si) as an example, we highlight the strong coupling between electrochemical kinetics and mechanical stress in the degradation process. We show that the coupling phenomena can be tailored through a set of materials design strategies, including surface coating and porosity, presenting effective methods to mitigate the degradation. Validated by the experimental data, the modeling results lay down a foundation for engineering, diagnosis, and optimization of high-performance lithium ion batteries.

show abstract

“…However, Li 4.4 Si has a severe volume expansion of over 300% for the Li 4.4 Si phase during charge and discharge processes. Thus, in its common form, the material shows poor cyclability compared to graphite and has barriers for commercial application (Kubota et al, 2008). Four different lithium silicides, Li 4.4 S, Li 3.25 Si, Li 2.33 Si, and Li 1.71 Si, as intermetallic phases have been reported in Li-Si system (Sharma and Seefurth, 1976).…”

Section: Lithium Silicidementioning

confidence: 99%