Abstract
Computational studies of nickel carbides, particularlyNi2C, are scarce. A systematic density functional theory study is reported forNi2C, along withNiC and Ni3C, to understand the stability and electronic structure of nickel carbides of varying stoichiometry. Acomprehensive study was executed that involved 28 trial structures of varying space group symmetryfor Ni2C. An analysis of the electronic structure, geometry and thermodynamics ofNi2C is performed, andcompared with that for Ni3C and NiC as well as several defect structures of varying composition.It is found that the most stable ground state arrangement ofNi2C existswithin a simple orthorhombic lattice and that it has metallic character. The calculated formation energies(kcal mol − 1) ofNiC, Ni2C, and Ni3C are 48.6, 7.9 and 6.4, respectively.
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