First-principles calculations of bulk, surface and interfacial phases and properties of silicon graphite composites as anode materials for lithium ion batteries.

The high energy density offered by silicon along with its mineralogical abundance in the earth's crust, make silicon a very promising material for lithium-ion-battery anodes. Despite these potential advantages, graphitic carbon is still the state of the art due to its high conductivity and structural stability upon electrochemical cycling. Composite materials combine the advantages of silicon and graphitic carbon, making them promising materials for the next generation of anodes.