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The theoretical calculation of LaNi_4Co, in which Co substituted for Ni at various sites, was performed by adopting the method of total energy based on the Density Functional Theory. The augmented plane wave function was selected as a basis set in combination with Ultra-soft Pseudopotential technology. The geometry of LaNi_5 was optimized and the parameters and properties of the structure were given. The theoretical results accord well with experiments. This method provides a theoretical approach for the structure prediction of such alloy. The calculations of total energy, electronic density of states and Mulliken population of LaNi_4Co were carried out. The electronic structure of LaNi_4Co and the change of the electronic structure due to the Co-substitution in LaNi_5 alloy were analyzed from the calculated results. The stability of the alloy in which Ni was partially substituted by Co at various sites was compared and the factors controlling the stability were discussed. The theoretical value of formation heat was calculated.
The theoretical calculation of LaNi_4Co, in which Co substituted for Ni at various sites, was performed by adopting the method of total energy based on the Density Functional Theory. The augmented plane wave function was selected as a basis set in combination with Ultra-soft Pseudopotential The geometry of LaNi_5 was optimized and the parameters and properties of the structure were given. The theory results accordant well with experiments. This method provides a theoretical approach for the structure prediction of such alloys. The calculations of total energy, electronic density of states and Mulliken population of LaNi_4Co were carried out. The electronic structure of LaNi_4Co and the change of the electronic structure due to the Co-substitution in LaNi_5 alloy were analyzed from the calculated results. The stability of the alloy in which Ni was partially substituted by Co at various sites was compared and the factors controlling the stability were discussed. The theoreti cal value of formation heat was calculated.