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Graphite may store lithium or potassium, but not sodium, in its interlayer space under ambient conditions. It is, however, unclear whether binary alkali alloys of Li-Na, Li-K, and Na-K may substitute pure Li or K to form binary alkali alloy-graphite intercalation compounds. We investigate thermodynamics of the binary alloy-graphite intercalation compounds using density functional theory with van der Waals density functionals. We find Li-rich co-intercalation compounds and K-rich ones are associated with negative formation energies, and the Na-K alloy has the broadest domain of co-intercalation (approximately up to 36% Na). Because of convexity of the formation-energy functions, these compounds are metastable and tend to decompose even when formation energies are negative. Na metal is among the decomposition products. Binary Li-K alloys in graphite form segregated phases of LiC6 and KC8, and this allows one to fabricate Li-K mixed-ion batteries using graphite anodes, whereas Li-Na and Na-K alloys are thermodynamically unfavorable. The study highlights the importance of convexity of formation-energy functions in thermodynamics of alloy-graphite intercalation compounds. [ABSTRACT FROM AUTHOR]

Hydrogen atmosphere can significantly change the tribological behavior at diamond and diamondlike carbon (DLC) surfaces and the friction-reducing effect depends on the partial pressure of hydrogen. We combined density functional theory modeling and thermodynamic quantities to predict the equilibrium partial pressures of hydrogen at temperature T, PH2 (T), for a fully atomic hydrogen passivated diamond surface. Above the equilibrium PH2 (T), ultralow friction can be achieved at diamond and DLC surfaces. The calculation agrees well with friction tests at various testing conditions. We also show that PH2 (T) increases with temperature; therefore, the temperature effect observed in friction tests should first be treated as an equilibrium factor rather than a kinetic factor. [ABSTRACT FROM AUTHOR]