Physical behaviors of impure atoms during relaxation of impure NiAl-based alloy grain boundary

Physical behaviors of impure atoms during relaxation of impure NiAl-based alloy grain boundary 1 first-author 2 2 3 Shanghai Institute of Nuclear Research, the Chinese Academy of Sciences, Shanghai 201800; International Centre for Material Physics, the Chinese Academy of Sciences, Shenyang 110016 Shanghai Institute of Nuclear Research, the Chinese Academy of Sciences, Shanghai 201800; International Centre for Material Physics, the Chinese Academy of Sciences, Shenyang 110016 Ion Beam Laboratory, Shanghai Institute of Metallurgy, the Chinese Academy of Sciences, Shanghai 200050 Ion Beam Laboratory, Shanghai Institute of Metallurgy, the Chinese Academy of Sciences, Shanghai 200050 Shenyang National Laboratory for Materials Sciences, Institute of Metal Research, the Chinese Academy of Sciences, Shenyang 110016 Shenyang National Laboratory for Materials Sciences, Institute of Metal Research, the Chinese Academy of Sciences, Shenyang 110016 The Monte Carlo simulation with the energetics described by the embedded atom method has been employed to mainly study physical behaviors of boron atoms during relaxation of the Ni 3 Al-x at.% B grain boundary. During relaxation of impure Ni 3 Al grain boundaries, we suggest that for different types of impure atoms(Mg, B, Cr and Zr atoms etc.), as the segregating species, they have the different behaviors, but as the inducing species, they have the same behaviors, i.e. they all induce Ni atoms to substitute Al atoms. Calculations show that at the equilibrium, when x(the B bulk concentration) increases from 0.1 to 0.9 , the peak concentration of B increases, correspondently, the peak concentration of Ni maximizes but the valley concentration of Al minimizes, at x = 0.5. The calculations also show the approximate saturation of Ni at the grain boundary at x = 0.5. Grain boundary Segregating species Inducing species References Liu C T , Stiegler J O . Science , 1984 , 226 : 636 Science Merrick H R . Metall Trans A , 1976 , 7A : 505 Metall Trans A Stoloff N S , Davis R G . Prog in Mater Sci , 1966 , 13 : 1 Prog in Mater Sci White C L , Padgett R A , Liu C T et al . Scripta Metall , 1984 , 18 : 1417 Scripta Metall Liu X H , Jiang B Y , Wang X et al . Nucl Instr and Meth in Phys Res , 1993 , B80/81 : 221 Nucl Instr and Meth in Phys Res Chen S P , Voter A F , Albers R C et al . J Mater Res , 1990 , 5 : 955 J Mater Res Zheng L P , Zhu D Z , Jiang B Y et al . Nucl Instr and Meth in Phys Res , 2001 , B173 : 441 Nucl Instr and Meth in Phys Res Jiang B Y , Liu X H , Zou S C et al . J Mater Res , 1998 , 13 : 1741 J Mater Res Zheng L P , Qiu S , Yu L P et al . J Mater Sci Technol , 2001 , 17s : 13 J Mater Sci Technol Zheng L P , Li X D , Qiu S et al . Nucl Instr and Meth in Phys Res , 2001 , B184 : 354 Nucl Instr and Meth in Phys Res O341,O552.2 Supported by the National Natural Science Foundation of China ( No.50271074, No.90206044) 2002-08-16 2003-02-01 2021-01-19 2003 Nuclear Science and Techniques 01 14