Atomic Anti-Site Evolution during L1₂ Precipitation Using Microscopic Phase-Field Simulation

Abstract:

The influence of temperature on atomic site occupation probability (SOP) in L1₂--Ni₃(Al_1-xFe_x) has been studied using microscopic phase-field simulation for Ni₃Al-Fe alloy with the lower Fe content. Microscopic phase-field kinetics model was further extended to study the temporal evolution of atomic site occupation and atomic anti-sites behavior, which was revealed in detail at the different temperatures. The results show that the size, number and the precipitation mechanism of L1₂ phases also present obvious changes with the increase of temperature. The SOP of each atom on its right-sites decreases slowly; while the SOP of Fe atoms are far lower than those of Al atoms. On the other hand, the SOP of each atom on its anti-sites increases gradually. The formation of Ni_Al (Ni atoms form anti-sites on Al sites) is more easily and the formation of Ni_Al is more sensitive to temperature than that of Fe_Ni (Fe atoms form anti-sites on Ni sites). Atomic site occupation will not evolve during the early stage of precipitation, which becomes more and more obvious.

• Periodical: Materials Science Forum (Volume 689)
• Pages: 43-48
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.689.43
• Online since: June 2011
• Authors: Min Jie Liang, Hai Hong Liao, Wen Jiang Ding, Zheng Chen
• Keywords: Anti-Sites, L1₂-Ni₃(AlFe), Microscopic Phase-Field, Precipitation, Site Occupation Probability

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