It is well known that silicon interacts with lithium to form the Li-Si alloys, however, the nature of the atomic bonding between Si and Li atoms are unclear. Can you please share with me any theoretical/experimental or simulation findings about the nature of Li-Si bond?
Also, what is the best suitable simulation method to investigate the bond nature between Li and Si?
Thank you very much.
The attached paper, by Wan et al. (J. Phys. C 22, 415501 (2010)), should prove useful to you.
First principles study of lithium insertion in bulk silicon
http://iopscience.iop.org/article/10.1088/0953-8984/22/41/415501
http://iopscience.iop.org/article/10.1088/0953-8984/22/41/415501
Dear Hansinee,
The followings are a recent review article entitled "First-principles Approaches to Simulate Lithiation in Silicon Electrodes " and an article entitled "Room temperature bonding of silicon and lithium niobate " may be helpful to get picture on the nature of lithium silicon bonds:
https://arxiv.org/ftp/arxiv/papers/1303/1303.0933.pdf
http://scitation.aip.org/content/aip/journal/apl/89/3/10.1063/1.2229262
https://encrypted.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=4&cad=rja&uact=8&ved=0ahUKEwj76aeEopzPAhWEXBQKHdWxCdkQIAhBMAM&url=http%3A%2F%2Fwebcache.googleusercontent.com%2Fsearch%3Fq%3Dcache%3A_rjAstkLk-4J%3Awww.ece.mcmaster.ca%2F~mrhowlader%2FPublications%2FLitium%252520Niobate%252520Bonding.pdf%2B%26cd%3D4%26hl%3Den%26ct%3Dclnk&usg=AFQjCNHmJ9ItIgr_r3kYxhuQ0ScLPTM1Og&sig2=fZmgtGDjC7W-GUKBCm6psQ
Hoping this will be helpful,
Rafik
Nice and interested paper that provided by Prof Behnam Farid and links provided by Prof Rafik.
Thank you very much Prof. Farid and Prof. Karaman for providing useful papers and links.
Dear,
You can also read this publication: Lithium ion rechargeable batteries: State of the art and future needs of microscopic theoretical models and simulations. · Journal of electroanalytical chemistry 2014. D. Miranda C. M. Costa , S. Lanceros-Mendez S.
Thank you
Marius
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