Atomistic simulation study of Zr segregation at the Ni3Al grain boundary

J Mater Sci Technol ›› 2001, Vol. 17 ›› Issue (S1): 13-16.

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Atomistic simulation study of Zr segregation at the Ni3Al grain boundary

Liping ZHENG, Shi QIU, Liping YU, Huyong ZHANG, Bingyao JING, Douxing LI

International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China...

Received:2000-11-28 Revised:2001-01-12 Online:2001-10-28 Published:2009-10-10
Contact: Liping ZHENG

Abstract

Abstract: The embedded atom method(EAM) is applied to calculate concentration distributions of Zr, Ni and Al at a Ni3Al-3 at. pct Zr grain boundary, and the Zr-induced distortion energies at the grain boundary, the bulk and the free surface. The calculated concentration distributions show that Zr segregation is present with Al-depletion and Ni-enrichment at the grain boundary. The reason might be that at the same zone, the Zr-induced distortion energy in the site of Al is always negative and lower than that of Ni, and that the Zr-induced distortion energy in the Al site at the grain boundary is the lowest among those at all zones.

Key words:

Liping ZHENG, Shi QIU, Liping YU, Huyong ZHANG, Bingyao JING, Douxing LI. Atomistic simulation study of Zr segregation at the Ni3Al grain boundary[J]. J Mater Sci Technol, 2001, 17(S1): 13-16.

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Atomistic simulation study of Zr segregation at the Ni3Al grain boundary

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