Open AccessStudy of the point defect, Re site, and Re cluster in Re embedded Ni3Al using the embedded atom method
Author(s) -
Yu Song,
Chongyu Wang,
Yu Tao
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.3212
Subject(s) - vacancy defect , cluster (spacecraft) , crystallographic defect , materials science , atom (system on chip) , lattice constant , lattice (music) , atomic physics , molecular physics , condensed matter physics , physics , quantum mechanics , computer science , diffraction , acoustics , embedded system , programming language
An analytical embedded atom method model of Ni-Al-Re system is constructed on the basis of the physical properties of pure constituents Ni, Al, and Re. The characteristic properties of Ni3Al, including equilibrium lattice constant, elastic constants, cohesive energy, vacancy formation energy, and antisite defect formation energy, are calculated. The types of point defects in Ni3Al are discussed, and it is shown that the point defect is the antisite defect in the nonstoichiometric case. Furthermore, the occupation site of Re in Ni3Al is analyzed, the clustering of Re in Ni3Al and Ni are also studied. The calculation results show that the occupational site of Re is the Al site, and that the growth tendency of Re cluster becomes weak when the size of Re cluster reaches to 11?. The present calculations are in agreement with the experiment and the theoretical results obtained by other authors.