Crystal Structure Analysis of Irradiated Ni3Al Using Molecular Dynamics Simulation

AEM Tamidi and Y Sasajima and A Iwase, MATERIALS TRANSACTIONS, 61, 72-77 (2020).

DOI: 10.2320/matertrans.MT-M2019241

The structural changes of irradiated Ni3Al were simulated by a molecular dynamics (MD) method. The irradiation event was modeled as the energy deposition of thermal energy produced by a high-energy ion beam, i.e. effective stopping power gSe. The L1(2) structure was taken as the initial structure and the effects of the irradiation event on the atomic structure were investigated. The relative degree of order, defined as the ratio of the calculated diffraction peaks of the L1(2) structure before and after the irradiation, and the number of site-exchanged atoms were calculated and found to show good correlation with gSe. The strength of the specimen was estimated from potential energy and it was decreased after the irradiation. Results of the uniaxial extension test done in the MD simulation suggest that the off-site atoms and site- exchanged atoms are the major cause of the reduction of specimen strength.

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