caa a22 4500 388021675 CHVBK 20180307124926.0 cr unu---uuuuu 161130e199807 xx s 000 0 eng 10.1557/JMR.1998.0242 doi S0884291400044782 pii (NATIONALLICENCE)cambridge-10.1557/JMR.1998.0242 Atomistic computer study on Mg segregation in the Ni3Al grain boundary [Elektronische Daten] 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. Copyright © Materials Research Society 1998 Jiang Bingyao Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China Liu Xianghuai Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China Zou Shichang Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China Sun Jian Department of Materials, Shanghai Jiaotong University, 200030 Shanghai, China Wang Jian Department of Materials, Fudan University, 200433 Shanghai, China Journal of Materials Research Cambridge University Press 13/7(1998-07), 1741-1744 0884-2914 13:7<1741 1998 13 JMR https://doi.org/10.1557/JMR.1998.0242 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1557/JMR.1998.0242 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jiang Bingyao Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China NATIONALLICENCE 700 1- Liu Xianghuai Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China NATIONALLICENCE 700 1- Zou Shichang Ion Beam Laboratory, Shanghai Institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, 200050 Shanghai, China NATIONALLICENCE 700 1- Sun Jian Department of Materials, Shanghai Jiaotong University, 200030 Shanghai, China NATIONALLICENCE 700 1- Wang Jian Department of Materials, Fudan University, 200433 Shanghai, China NATIONALLICENCE 773 0- Journal of Materials Research Cambridge University Press 13/7(1998-07), 1741-1744 0884-2914 13:7<1741 1998 13 JMR CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-cambridge