Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics

The structure, energy and bonding property of TixCy clusters formed in iron matrix were studied through molecular dynamics (MD) simulation method. The initial clusters with 1D-linear, 2D-ring, and 3D-tetrahedral structures were determined and their stability was calculated. The effect of temperature on the stability of the clusters was also discussed. In addition, the dissociation path of TiC clusters in iron matrix and the corresponding energy variation were analyzed. © 2014 Elsevier B.V. All rights reserved.