The Intercalation Phase Diagram of Mg in V<sub>2</sub>O<sub>5</sub> from First-Principles
The Intercalation Phase Diagram of Mg in V<sub>2</sub>O<sub>5</sub> from First-Principles
We have investigated Mg intercalation into orthorhombic V$_2$O$_5$, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state Mg$_x$V$_2$O$_5$ configurations and by developing a cluster expansion for the configurational disorder in $\delta$-V$_2$O$_5$, a full temperature-composition phase diagram is derived. Our calculations indicate an equilibrium …