Molecular Statics Simulations of the Motion of a Single Kink in NiAl


Atomistic simulations of dislocation motion in intermetallics have so far been limited to straight dislocations. In this work, this limitation is relaxed by developing a technique to construct and study dislocation kinks. Using the EAM method, the intermetallic compound, NiAl, is studied using 0K simulations of single kinks on a mixed dislocation in the <001>{110} slip system. The threshold stress for the motion of the kink is calculated as 0.00125-0.00185μ (~160-230 MPa), which is fairly close to the CRSS measured at 77 K. These results, suggest that kink motion may be a contributory factor to the slip response of NiAl at low temperatures.

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It is a pleasure to acknowledge Dr. M.S.Duesbery of Fairfax Materials Research, and Drs. P.M.Hazzledine, S.I.Rao and C.Woodward of UES, Inc. for several useful discussions. We would like to thank Dr.M.S.Daw for sharing the energy minimization code, “MDYN” and Dr.M.H.Yoo for sharing the code for anisotropic elasticity solution of dislocations. This work was sponsored by the U.S.Air Force under the contract #F33615-91-C-5663.

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Parthasarathy, T.A., Dimiduk, D.M. & Saada, G. Molecular Statics Simulations of the Motion of a Single Kink in NiAl. MRS Online Proceedings Library 288, 311–316 (1992).

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