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CLC number: O469

On-line Access: 2019-08-05

Received: 2019-02-15

Revision Accepted: 2019-07-21

Crosschecked: 2019-07-25

Cited: 0

Clicked: 524

Citations:  Bibtex RefMan EndNote GB/T7714

 ORCID:

Xiao-hong Li

https://orcid.org/0000-0003-2450-4476

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Journal of Zhejiang University SCIENCE A 2019 Vol.20 No.8 P.614-626

10.1631/jzus.A1900050


Mechanical, acoustical, and optical properties of several Li-Si alloys: a first-principles study


Author(s):  Xiao-hong Li, Hong-ling Cui, Rui-zhou Zhang

Affiliation(s):  College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China; more

Corresponding email(s):   lorna639@yeah.net

Key Words:  Mechanical properties, Thermal conductivity, Lithium-ion batteries, Elastic anisotropy, First-principles calculations


Xiao-hong Li, Hong-ling Cui, Rui-zhou Zhang. Mechanical, acoustical, and optical properties of several Li-Si alloys: a first-principles study[J]. Journal of Zhejiang University Science A, 2019, 20(8): 614-626.

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Abstract: 
Owing to their excellent theoretical capacity, Li-Si alloys have been extensively investigated as potential lithium-ion batteries. Knowledge of the mechanical, acoustical, and optical properties of Li-Si alloys is important in order to improve battery performance. In the present study, we calculated the mechanical, acoustical, and optical properties of several Li-Si alloys theoretically. Our investigation confirms the mechanical stability of these Li-Si alloys. With increasing lithium content, Li-Si alloys become increasingly vulnerable to shape deformation as the number of Si-Si bonds decreases. The analysis of elastic moduli shows that the bulk modulus increases with the increase of lithium contents. Li22Si5 has the strongest anisotropic Young’s modulus. The sequence of degree of anisotropic Young’s modulus is Li22Si5>Li15Si4>LiSi>Li17Si4>Li12Si7>Li13Si4. From an analysis of the anisotropy of acoustic velocity, the transverse velocities are shown to be less than the corresponding longitudinal acoustic velocities. The longitudinal wave of the cubic system is the fastest along the [111] direction, while it is the fastest along the [001] direction for the orthorhombic system and the [010] direction for the tetragonal system. In addition, all the studied Li-Si alloys have relatively low thermal conductivities and show a higher anisotropy when photon energies are lower than 20 eV. We conclude that the studied Li-Si alloys are promising dielectric materials.

Overall, it is a well-written manuscript and systematically presents a comparison of mechanical and acoustical properties of a variety of Li-Si alloys. The authors have done extensive studies on various properties of Li-Si alloys, which is very useful for battery community.

锂硅合金的力学、声学及光学性质的第一性原理研究

概要:锂硅合金作为潜在的锂离子电池已被广泛研究. 了解锂硅合金的力学、声学和光学性质对于改进电池的性能非常重要. 本文从理论上研究了几种锂硅合金的一系列特性. 研究表明,这些锂硅合金具有力学稳定性. 随着锂浓度的增加,锂硅合金中Si-Si键减少,从而使其越来越容易变形. 弹性模量的分析表明,随着锂浓度的增加,体模量增加,且Li22Si5的杨氏模量各向异性最强. 杨氏模量各向异性强度的次序为:Li22Si5>Li15Si4> LiSi>Li17Si4>Li12Si7>Li13Si4. 从声速的各向异性分析得知,横向声速小于相应的纵向声速. 立方体系的纵波在[111]方向最快,正交体系的纵波在[001]方向最快,而四方晶系的纵波在[010]方向最快. 所研究的锂硅合金的导热性较低,且当光子能量小于20 eV时,显示出较高的各向异性.
关键词:力学特性; 导热性; 锂离子电池; 弹性各向异性; 第一性原理计算

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article

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