TY - JOUR
T1 - A reactive molecular dynamics simulation study of the mechanical response of amorphous sulfur–graphitic carbon composite cathodes
AU - Verners, O.
AU - Simone, A.
PY - 2019
Y1 - 2019
N2 - The study explores the use of a composite, graphitic carbon (GC) – sulfur (S) based cathode in laminated structural batteries. Specifically, failure by delamination is studied with regards to the applicability of a double-walled tube architecture obtained by coating the inner surfaces of hollow carbon nanofibers with sulfur. Differences between the material responses of various LiX S (X ∈ (0, 2)) compounds under bulk-like and interface confined conditions are discussed in terms of the shear response of physically and chemically bonded interfaces, formed with non-functionalized and H/OH/O-functionalized GC surfaces. The study indicates that only a chemically bonded interface with non-functionalized GC yields bulk-compatible mechanical behavior, with the exception of concentrations of X ∈ (0.8, 1.1). To strengthen the interface at low Li concentrations, at which a pronounced inhomogeneity in mass density in terms of interface debonding occurs, a modified transition layer was tested. The results indicate a distinct improvement in terms of homogeneity of mass density and plastic strain localization. The effect of delithiation at high rates on the interface structural stability is investigated at different concentrations of Li in structures of initially uniform Li distribution. According to the results, delamination failure is likely to occur.
AB - The study explores the use of a composite, graphitic carbon (GC) – sulfur (S) based cathode in laminated structural batteries. Specifically, failure by delamination is studied with regards to the applicability of a double-walled tube architecture obtained by coating the inner surfaces of hollow carbon nanofibers with sulfur. Differences between the material responses of various LiX S (X ∈ (0, 2)) compounds under bulk-like and interface confined conditions are discussed in terms of the shear response of physically and chemically bonded interfaces, formed with non-functionalized and H/OH/O-functionalized GC surfaces. The study indicates that only a chemically bonded interface with non-functionalized GC yields bulk-compatible mechanical behavior, with the exception of concentrations of X ∈ (0.8, 1.1). To strengthen the interface at low Li concentrations, at which a pronounced inhomogeneity in mass density in terms of interface debonding occurs, a modified transition layer was tested. The results indicate a distinct improvement in terms of homogeneity of mass density and plastic strain localization. The effect of delithiation at high rates on the interface structural stability is investigated at different concentrations of Li in structures of initially uniform Li distribution. According to the results, delamination failure is likely to occur.
UR - http://www.scopus.com/inward/record.url?scp=85073682057&partnerID=8YFLogxK
U2 - 10.1149/2.0631913jes
DO - 10.1149/2.0631913jes
M3 - Article
AN - SCOPUS:85073682057
SN - 0013-4651
VL - 166
SP - A2928-A2938
JO - Journal of the Electrochemical Society
JF - Journal of the Electrochemical Society
IS - 13
ER -