A better understanding of lithium-silicon alloying mechanisms and associated mechanical behavior is essential for the design of Si-based electrodes for Li-ion batteries. Unfortunately, the relationship between the dynamic mechanical response and microstructure evolution during lithiation and delithiation has not been well understood. We use molecular dynamic simulations to investigate lithiated amorphous silicon with a focus to the evolution of its microstructure, phase composition, and stress generation. The results show that the formation of LixSi alloy phase is via different mechanisms, depending on Li concentration. In these alloy phases, the increase in Li concentration results in reduction of modulus of elasticity and fracture strength but increase in ductility in tension. For a LixSi system with uniform Li distribution, volume change induced stress is well below the fracture strength in tension.
Skip Nav Destination
Article navigation
28 June 2016
Research Article|
June 23 2016
Lithium concentration dependent structure and mechanics of amorphous silicon
H. S. Sitinamaluwa;
H. S. Sitinamaluwa
1School of Chemistry, Physics and Mechanical Engineering,
Queensland University of Technology (QUT)
, Brisbane QLD 4001, Australia
Search for other works by this author on:
M. C. Wang;
M. C. Wang
1School of Chemistry, Physics and Mechanical Engineering,
Queensland University of Technology (QUT)
, Brisbane QLD 4001, Australia
Search for other works by this author on:
G. Will;
G. Will
1School of Chemistry, Physics and Mechanical Engineering,
Queensland University of Technology (QUT)
, Brisbane QLD 4001, Australia
Search for other works by this author on:
W. Senadeera;
W. Senadeera
1School of Chemistry, Physics and Mechanical Engineering,
Queensland University of Technology (QUT)
, Brisbane QLD 4001, Australia
Search for other works by this author on:
S. Zhang;
S. Zhang
2Centre for Clean Environment and Energy, Environmental Futures Research Institute and Griffith School of Environment, Gold Coast Campus,
Griffith University
, QLD 4222, Australia
Search for other works by this author on:
a)
E-mail: c2.yan@qut.edu.au
J. Appl. Phys. 119, 245103 (2016)
Article history
Received:
March 21 2016
Accepted:
June 11 2016
Citation
H. S. Sitinamaluwa, M. C. Wang, G. Will, W. Senadeera, S. Zhang, C. Yan; Lithium concentration dependent structure and mechanics of amorphous silicon. J. Appl. Phys. 28 June 2016; 119 (24): 245103. https://doi.org/10.1063/1.4954683
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
A step-by-step guide to perform x-ray photoelectron spectroscopy
Grzegorz Greczynski, Lars Hultman
GaN-based power devices: Physics, reliability, and perspectives
Matteo Meneghini, Carlo De Santi, et al.
Related Content
Theoretical prediction of fracture conditions for delithiation in silicon anode of lithium ion battery
APL Mater. (October 2017)
Brittle-to-ductile transition of lithiated silicon electrodes: Crazing to stable nanopore growth
J. Chem. Phys. (September 2015)
Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm
J. Chem. Phys. (March 2018)
Two-phase versus two-stage versus multi-phase lithiation kinetics in silicon
Appl. Phys. Lett. (October 2013)
First-principles study of the structural and dynamic properties of the liquid and amorphous Li–Si alloys
J. Chem. Phys. (January 2016)