Abstract
The molecular-dynamics method is used in conjunction with the Parinelli-Rahman Lagrangian to investigate the influence of simple defects on the stability of the B2 lattice of the model alloy TiNi. Common defect types associated with deviation from stoichiometry and atomic disorder are considered. Under conditions of small elastic moduli, the displacement fields around the defects have a long-range nature, leading to a cooperative interaction of the defects and a lowering of the energy of the system when the defects are ordered. Depending on the symmetry of the displacement fields that are formed, the defects may either stabilize the B2 structure or tend to make it unstable and facilitate a martensite transformation.
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