The stability of various atomic configurations containing a self-interstitial atom (SIA) in a model representing Mo has been investigated using the modified analytical embedded atom method (MAEAM). The lattice relaxations are treated with the molecular dynamics (MD) simulation at absolute zero of temperature. Six relatively stable self-interstitial configurations and formation energies have been described and calculated. The results indicate that the [1 1 1] dumbbell interstitial S111 has the lowest formation energy, and in ascending order, the sequence of the configurations is predicted to be S111, C, S110, T, S001 and O. From relaxed displacement field up to the fifth-NN atoms of six configurations, we know that the relaxed displacements depend not only on separation distances of the NN atoms from the defect centre but also strongly on the direction of the connected line between the NN atoms and the defect centre. The equilibrium distances between two nearest atoms in the core of the S111, C, S110, T, S001 and O configurations are $0.72a, 0.72a, 0.71a, 0.72a, 0.70a$ and $0.70a$, respectively.
Volume 94, 2020
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