TY - JOUR
T1 - Self-weakening in lithiated graphene electrodes
AU - Yang, Hui
AU - Huang, Xu
AU - Liang, Wentao
AU - Van Duin, Adri C.T.
AU - Raju, Muralikrishna
AU - Zhang, Sulin
N1 - Funding Information:
H.Y. and S.L.Z. acknowledge NSF support under grants CMMI-1201058 and CMMI-0900692. A.C.T.v.D. and M.R. acknowledge the support of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences for the development of the Li/C ReaxFF force field parameters.
PY - 2013/3/20
Y1 - 2013/3/20
N2 - We present a molecular dynamics study of the fracture mechanisms of lithiated graphene. Our modeling results reveal that lithium diffusion toward the crack tip is both energetically and kinetically favored owing to the crack-tip stress gradient. The stress-driven lithium diffusion results in lithium aggregation around the crack tip, chemically weakening the crack-tip bond and at the same time causing stress relaxation. Our simulations show that the chemical weakening effect is the dominant factor, which manifests a self-weakening mechanism in lithiated graphene. The atomistic understanding of the degradation mechanism provides guidance for the lifetime extension in the design of graphene-based electrodes.
AB - We present a molecular dynamics study of the fracture mechanisms of lithiated graphene. Our modeling results reveal that lithium diffusion toward the crack tip is both energetically and kinetically favored owing to the crack-tip stress gradient. The stress-driven lithium diffusion results in lithium aggregation around the crack tip, chemically weakening the crack-tip bond and at the same time causing stress relaxation. Our simulations show that the chemical weakening effect is the dominant factor, which manifests a self-weakening mechanism in lithiated graphene. The atomistic understanding of the degradation mechanism provides guidance for the lifetime extension in the design of graphene-based electrodes.
UR - http://www.scopus.com/inward/record.url?scp=84874937019&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84874937019&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2013.01.048
DO - 10.1016/j.cplett.2013.01.048
M3 - Article
AN - SCOPUS:84874937019
SN - 0009-2614
VL - 563
SP - 58
EP - 62
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -