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Atomistic computer study on Mg segregation in the Ni3Al grain boundary

Published online by Cambridge University Press:  31 January 2011

Bingyao Jiang ,
Xianghuai Liu ,
Shichang Zou ,
Jian Sun  and
Jian Wang
Bingyao Jiang
Affiliation:
Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China
Xianghuai Liu
Affiliation:
Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China
Shichang Zou
Affiliation:
Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China
Jian Sun
Affiliation:
Department of Materials, Shanghai Jiaotong University, 200030 Shanghai, China
Jian Wang
Affiliation:
Department of Materials, Fudan University, 200433 Shanghai, China
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Extract

The embedded atom method (EAM) was applied to calculate the energy on Mg doping in polycrystalline Ni3Al. The EAM predicted the energy of Mg in Al site in grain boundary is lower than that of Mg in Ni site and much lower than that of Mg in Al or Ni site in bulk and in free surface. It means that Mg would segregate to grain boundary rather than bulk and free surface and Mg will favor to be the substitute of Al rather than of Ni in grain boundary. These results were consistent with the experiments that Mg segregated to grain boundaries with Al depletion and Ni enrichment.

Type
Articles
Information
Journal of Materials Research , Volume 13 , Issue 7 , July 1998 , pp. 1741 - 1744
Copyright
Copyright © Materials Research Society 1998

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