An interatomic potential for accurately describing the atomic-scale deformation behaviors of Ti2AlC crystal

P Liu and JP Xie and AQ Wang and DQ Ma and ZP Mao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109757 (2020).

DOI: 10.1016/j.commatsci.2020.109757

In this research work, a Ti-Al-C interatomic potential for accurately predicting the atomic-scale deformation behaviors for Ti2AlC crystal has been developed under the framework of 2NN MEAM formalism. It is found that the developed interatomic potential could accurately describe the structural and elastic properties of Ti2AlC crystal. In addition, through MD simulations using the developed interatomic potential, the atomic-scale deformation behaviors of Ti2AlC crystal under nanoindentation at room temperature are also described in well agreement with experiments: i) the formation and motion of 1/3 < 11<(2)over bar>0 > basal plane dislocation between Al and Ti atomic layer is the predominant plastic deformation mechanisms for the Ti2AlC; ii) when the nanoindentation is on the Ti2AlC(0001) basal plane or (1 (2) over bar 10) prismatic plane, ripplocations and elastic buckling on (0001) basal plane are formed at the initial elastic deformation stage, and then the kink bands containing an array of 1/3 < 11<(2)over bar>0 > basal plane dislocation are formed by the dramatic reconfiguration and rotation of basal planes. The Ti-Al-C interatomic potential developed in this work could be used to further study the atomic-scale deformation mechanisms of Ti2AlC crystal under other external stimuli, such as tension, compression and shear etc.

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