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Microscopic phase field study of the antisite defect of Ni3Al in binary Ni-Al alloys

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Abstract

The temporal evolution feature of a microscopic phase field model is utilized to study the antisite defects of L12-Ni3Al; this is quite different from other physicist’ interests. There are mainly two points in brief. Firstly, antisite defects NiAl and AlNi, which are caused by the deviation from the stoichiometric Ni3Al, coexist in the Ni3Al phase. The surplus Ni atom in the Ni-rich side is prone to substitute Al thus producing the antisite defect NiAl that maintains the stability of the L12 structure. In other case, the surplus Al atom in the Al-rich side is accommodated by a Ni sublattice consequently giving rise to antisite defect AlNi. The calculated equilibrium occupancy probability of NiAl is much higher than that of AlNi. This point is generally in line with other theoretical and experimental works. Additionally, both NiAl and AlNi have a strong negative correlation to time step during the disorder-order transformation. Since the initial value of NiAl and AlNi on each site of the matrix is right at the concentration that we set, we can observe the decrease process of NiAl and AlNi from the initial disordered high anti-structure state to their respective equilibrium state, i.e. to the result of the ordering process further coarsening.

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing; School of Material Science and Engineering, Northwestern Polytechnical University, Xi’an, 710072, China

    Jing Zhang, Zheng Chen, YanLi Lu, MingYi Zhang & YongXin Wang

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  1. Jing Zhang
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  2. Zheng Chen
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  3. YanLi Lu
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Correspondence to Jing Zhang.

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Zhang, J., Chen, Z., Lu, Y. et al. Microscopic phase field study of the antisite defect of Ni3Al in binary Ni-Al alloys. Sci. China Phys. Mech. Astron. 53, 2047–2053 (2010). https://doi.org/10.1007/s11433-010-4121-z

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