1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
oa
Lithium diffusion in silicon and induced structure disorder: A molecular dynamics study
Rent:
Rent this article for
Access full text Article
/content/aip/journal/adva/3/11/10.1063/1.4829440
1.
1. M. Obrovac and L. Christensen, Electrochem. Solid-State Lett. 7, A93 (2004).
http://dx.doi.org/10.1149/1.1652421
2.
2. J. Wolfenstine, J. Power Sources 79, 111 (1999).
http://dx.doi.org/10.1016/S0378-7753(99)00052-X
3.
3. M.-H. Park, M. G. Kim, J. Joo, K. Kim, J. Kim, S. Ahn, Y. Cui, and J. Cho, Nano Lett. 9, 3844 (2009).
http://dx.doi.org/10.1021/nl902058c
4.
4. C. K. Chan, H. Peng, G. Liu, K. McIlwrath, X. F. Zhang, R. A. Huggins, and Y. Cui, Nat. Nanotechnol. 3, 31 (2007).
http://dx.doi.org/10.1038/nnano.2007.411
5.
5. L.-F. Cui, Y. Yang, C.-M. Hsu, and Y. Cui, Nano Lett. 9, 3370 (2009).
http://dx.doi.org/10.1021/nl901670t
6.
6. K. Zhao, M. Pharr, J. J. Vlassak, and Z. Suo, J. Appl. Phys. 109, 016110 (2011).
http://dx.doi.org/10.1063/1.3525990
7.
7. N. Ding, J. Xu, Y. Yao, G. Wegner, X. Fang, C. Chen, and I. Lieberwirth, Solid State Ionics 180, 222 (2009).
http://dx.doi.org/10.1016/j.ssi.2008.12.015
8.
8. R. Ruffo, S. S. Hong, C. K. Chan, R. A. Huggins, and Y. Cui, J. Phys. Chem. C 113, 11390 (2009).
http://dx.doi.org/10.1021/jp901594g
9.
9. J. Xie, N. Imanishi, T. Zhang, A. Hirano, Y. Takeda, and O. Yamamoto, Mater. Chem. Phys. 120, 421 (2010).
http://dx.doi.org/10.1016/j.matchemphys.2009.11.031
10.
10. K. Yoshimura, J. Suzuki, K. Sekine, and T. Takamura, J. Power Sources 174, 653 (2007).
http://dx.doi.org/10.1016/j.jpowsour.2007.06.115
11.
11. W. Wan, Q. Zhang, Y. Cui, and E. Wang, J. Phys.: Condens. Matter 22, 415501 (2010).
http://dx.doi.org/10.1088/0953-8984/22/41/415501
12.
12. V. V. Kulish, O. I. Malyi, M.-F. Ng, P. Wu, and Z. Chen, RSC Adv. 3, 4231 (2013).
http://dx.doi.org/10.1039/c3ra22740e
13.
13. G. Mills and H. Jónsson, Phys. Rev. Lett. 72, 1124 (1994).
http://dx.doi.org/10.1103/PhysRevLett.72.1124
14.
14. G. A. Tritsaris, K. Zhao, O. U. Okeke, and E. Kaxiras, J. Phys. Chem. C 116, 22212 (2012).
http://dx.doi.org/10.1021/jp307221q
15.
15. B. Peng, F. Cheng, Z. Tao, and J. Chen, J. Chem. Phys. 133, 034701 (2010).
http://dx.doi.org/10.1063/1.3462998
16.
16. H. van Leuken, G. de Wijs, W. van der Lugt, and R. de Groot, Phys. Rev. B 53, 10599 (1996).
http://dx.doi.org/10.1103/PhysRevB.53.10599
17.
17. Y. Kubota, M. C. S. Escano, H. Nakanishi, and H. Kasai, J. Alloys Compd. 458, 151 (2008).
http://dx.doi.org/10.1016/j.jallcom.2007.04.097
18.
18. Y. H. Xu, G. P. Yin, and P. J. Zuo, Electrochim. Acta 54, 341 (2008).
http://dx.doi.org/10.1016/j.electacta.2008.07.083
19.
19. V. Chevrier, J. Zwanziger, and J. Dahn, J. Alloys Compd. 496, 25 (2010).
http://dx.doi.org/10.1016/j.jallcom.2010.01.142
20.
20. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
http://dx.doi.org/10.1103/PhysRev.136.B864
21.
21. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
http://dx.doi.org/10.1103/PhysRev.140.A1133
22.
22. Z. Cui, F. Gao, and J. Qu, Appl. Phys. Lett. 103, 143901 (2013).
http://dx.doi.org/10.1063/1.4824064
23.
23. Z. Cui, F. Gao, and J. Qu, J Mech. Phys. Solids. 60, 1280 (2012).
http://dx.doi.org/10.1016/j.jmps.2012.03.008
24.
24. Z. Cui, F. Gao, and J. Qu, J Mech. Phys. Solids. 61, 293 (2013).
http://dx.doi.org/10.1016/j.jmps.2012.11.001
25.
25. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
http://dx.doi.org/10.1103/PhysRevLett.55.2471
26.
26. D. Marx and J. Hutter, Modern methods and algorithms of quantum chemistry 1, 301 (2000).
27.
27. Z. Cui, F. Gao, Z. Cui, and J. Qu, J. Power Sources 207, 150 (2012).
http://dx.doi.org/10.1016/j.jpowsour.2012.01.145
28.
28. S. Plimpton, J. Comput. Phys. 117, 119, (1995).
http://dx.doi.org/10.1006/jcph.1995.1039
29.
29.LAMMPS WWW site available at http://lammps.sandia.gov.
30.
30. Z. Cui, F. Gao, Z. Cui, and J. Qu, Modell. Simul. Mater. Sci. Eng. 20, 015014 (2012).
http://dx.doi.org/10.1088/0965-0393/20/1/015014
31.
31. B.-J. Lee, Calphad-Computer Coupling of Phase Diagrams and Thermochemistry 31, 95 (2007).
http://dx.doi.org/10.1016/j.calphad.2006.10.002
32.
32. M. Pharr, K. Zhao, X. Wang, Z. Suo, and J. J. Vlassak, Nano Lett. 12, 5039 (2012).
http://dx.doi.org/10.1021/nl302841y
http://aip.metastore.ingenta.com/content/aip/journal/adva/3/11/10.1063/1.4829440
Loading
/content/aip/journal/adva/3/11/10.1063/1.4829440
Loading

Data & Media loading...

Loading

Article metrics loading...

/content/aip/journal/adva/3/11/10.1063/1.4829440
2013-11-01
2014-08-28

Abstract

Using molecular dynamics method, we investigate the diffusion property of lithium in different silicon structures and silicon structure's disorder extent during lithium's diffusion process. We find that the pathway and the incident angle between the direction of barrier and diffusion of lithium are also the essential factors to the lithium's diffusion property in silicon anode besides the barrier. Smaller incident angle could decrease the scattering of lithium in silicon structure effectively. Moreover, lithium diffuses easier in the Li-Si alloy structure of higher lithium concentration with deeper injection depth. The silicon's structure will be damaged gradually during the charge and discharge process. However, it will also recover to initial state to a great extent after relaxation. Therefore, the damage of lithium diffusion to silicon anode in the structure of low lithium concentration is reversible to a great degree. In addition, the silicon structure of <110> crystal orientation perform better properties in both lithium's diffusivity and structural stability.

Loading

Full text loading...

/deliver/fulltext/aip/journal/adva/3/11/1.4829440.html;jsessionid=1x33meirzajab.x-aip-live-02?itemId=/content/aip/journal/adva/3/11/10.1063/1.4829440&mimeType=html&fmt=ahah&containerItemId=content/aip/journal/adva
true
true
This is a required field
Please enter a valid email address
This feature is disabled while Scitation upgrades its access control system.
This feature is disabled while Scitation upgrades its access control system.
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Lithium diffusion in silicon and induced structure disorder: A molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/adva/3/11/10.1063/1.4829440
10.1063/1.4829440
SEARCH_EXPAND_ITEM