Atomistic simulation on the structural properties and phase stability for Cr23C6 and Mn23C6

Based on the successful applications of lattice inversion method in many fields, the crystal structure and phase stability of Cr23C6 and Mn23C6 are investigated using the interatomic potentials obtained by lattice inversion method in this research. The calculated atomic coordinates and crystal parameters are in good agreement with the experimental results and the phase stability of Cr23C6 and Mn23C6 are tested by random atom shifts and global deformations. The calculated energy also indicates that the Cr23C6 is more stable than Mn23C6.