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Under progressive and intensive radiation damage conditions atom displacement threshold energy, $T_d$, calculations through Molecular Dynamic Methods must take into the account, in addition to the framework of single recoil atom excitation in an ideal crystalline lattice, multiple excitations and real crystal structures with point defects, in order to reach a better approach to situations emerging from severe and intensive radiation damage impacts on irradiated materials.
At the present work, atom displacement threshold energies evaluations are performed by application of Molecular Dynamics, MD, calculation tools under the assumption that the BaTiO$_3$ tetragonal crystalline structure possesses vacancies. In this context, a 2x2x2 over-dimensioned tetragonal BaTiO$_3$ unit cell was considered containing several primitive ones and owing vacancies on Ba, Ti and O atomic positions under the requirements of electrical charge balance.
On this basis and following a previous report [1,2] on an ideal BaTiO$_3$ tetragonal structure, the present report concern with Ba, Ti and O MD $T_d$ calculation, where the corresponding primary knock-on atom (PKA) defect formation probability functions dependence on the initial excitation energies were calculated at principal crystal directions, and compared with previous one calculated at an ideal BaTiO$_3$ ideal tetrahedral crystal structure.
- E. Gonzalez, Y. Abreu, C.M. Cruz, I. Piñera, A. Leyva. NIM B 358 (2015) 142-145.
- E. González, C.M. Cruz, A. Rodríguez, F. Guzmán, Y. Abreu, C.M. Cruz, I. Piñera, A. Leyva. NIM A 865 (2016) 144-147.
