TY - JOUR
T1 - The intercalation phase diagram of Mg in V2O5 from first-principles
AU - Sai Gautam, Gopalakrishnan
AU - Canepa, Pieremanuele
AU - Abdellahi, Aziz
AU - Urban, Alexander
AU - Malik, Rahul
AU - Ceder, Gerbrand
PY - 2015/5/26
Y1 - 2015/5/26
N2 - We have investigated Mg intercalation into orthorhombic V2O5, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground-state MgxV2O5 configurations and by developing a cluster expansion for the configurational disorder in δ-V2O5, a full temperature-composition phase diagram is derived. Our calculations indicate an equilibrium phase-separating behavior between fully demagnesiated α-V2O5 and fully magnesiated δ-V2O5, but also motivate the existence of potentially metastable solid solution transformation paths in both phases. We find significantly better mobility for Mg in the δ polymorph, suggesting that better performance can be achieved by cycling Mg in the δ phase.
AB - We have investigated Mg intercalation into orthorhombic V2O5, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground-state MgxV2O5 configurations and by developing a cluster expansion for the configurational disorder in δ-V2O5, a full temperature-composition phase diagram is derived. Our calculations indicate an equilibrium phase-separating behavior between fully demagnesiated α-V2O5 and fully magnesiated δ-V2O5, but also motivate the existence of potentially metastable solid solution transformation paths in both phases. We find significantly better mobility for Mg in the δ polymorph, suggesting that better performance can be achieved by cycling Mg in the δ phase.
UR - http://www.scopus.com/inward/record.url?scp=84930227145&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.5b00957
DO - 10.1021/acs.chemmater.5b00957
M3 - Article
SN - 0897-4756
VL - 27
SP - 3733
EP - 3742
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 10
ER -