Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti

C Cheng and YL Ma and QL Bao and X Wang and JX Sun and G Zhou and H Wang and YX Liu and DS Xu, COMPUTATIONAL MATERIALS SCIENCE, 173, 109432 (2020).

DOI: 10.1016/j.commatsci.2019.109432

Interatomic potentials of Ti, Al and Nb have been constructed under the embedded-atom method (EAM) framework with focus on defect properties. The parameters of the potential functions are determined by reproducing selected physical properties by the minimum mean square deviation method. The structural stability of Ti, Al and Nb, as well as point and planar defect properties, e.g., vacancy formation energies, surface energies and stacking fault energies, under the present interatomic potentials was examined. The calculated stacking fault energies are 107.54 mJ/m(2) and 207.44 mJ/m(2) for the basal and prism planes of Ti, respectively, and 105 mJ/m(2) for Al. In general, the present potentials reproduce better defect properties compared with previous potentials under the EAM framework and first principles calculations, and thus benefit molecular dynamics simulations on defect properties. In the calculation of dislocation properties, the interatomic potentials in this work are better than that in previous work, which is very rare in EAM potential.

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