Properties of novel lithium insertion borocarbides

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A Zintle phase of lithium magnesium borocarbaide, (Li,Mg)BC, was characterized for anode active materials of lithium-ion batteries by first-principles calculations. Systematic first-principles calculations in combination with the cluster expansion technique and Monte Carlo statistical thermodynamics simulations predicted redox potential for lithium insertion of 0.79V between MgB_2C_2 and LiMgB_3C_3, and of 0.74V between LiMgB_3C_3 and LiBC. The redox potential is preferable to the anode active materials of the lithium-ion batteries. Potential barriers of atomic jumps were estimated by the NEB method for the discussion from the kinetic point of view. It was found that mutual diffusion of Li and Mg atoms are necessary in (Li,Mg)BC and the mutual diffusion is a disadvantage of (Li,Mg)BC in kinetics.