Structural evolution of Si-based anode materials during the lithiation reaction

Zuozhang Wang; Feng Li; Wenyu Ding; Xianqiong Tang; Fu Xu; Yanhuai Ding

doi:10.1088/1361-6528/abfa54

Structural evolution of Si-based anode materials during the lithiation reaction

Nanotechnology. 2021 May 12;32(31). doi: 10.1088/1361-6528/abfa54.

Authors

Zuozhang Wang¹, Feng Li^{1

2}, Wenyu Ding³, Xianqiong Tang¹, Fu Xu¹, Yanhuai Ding¹

Affiliations

¹ Institute of Rheological Mechanics, Xiangtan University, Hunan 411105, People's Republic of China.
² CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, CAS Center for Excellence in Complex System Mechanics, University of Science and Technology of China, Hefei 230027, People's Republic of China.
³ College of Mathematics and Computational Science, Xiangtan University, Hunan 411105, People's Republic of China.

PMID: 33882458
DOI: 10.1088/1361-6528/abfa54

Abstract

Si-based materials have been intensively investigated as anode materials for Li-ion batteries. However, the structural evolution of the materials during the lithiation reaction is still unrevealed. In this paper, the structural parameters and mechanical properties of Si, SiO_x(0 < x < 2) and SiO₂during the lithiation reaction are studied by first-principle calculation based on density functional theory. The relationship between the Li number and expansion coefficient, elastic constant, modulus, and Poisson's ratio is systematically calculated.

Keywords: Si-based anode; first-principle calculation; lithiation reaction; mechanical properties; structural evolution.