Abstract
By using a discrete variational Xα (DV-Xα) method, the electronic structures and bonding strengths of Ni/Ni3Al (or γ/γ′) interface with different lattice misfits (δ) were calculated in the framework of the nonrelativistic first-principles theory. In order to describe the effect of δ on the interfacial binding strength and the structural stability of coherent γ/γ′ interface, we calculated the interfacial binding covalent bond density (CBD) and the local environmental total bond overlap population (LTBOP). Very obvious effects of lattice misfits on the electronic structures of coherent γ/γ′ interface were found. On one hand, less than −0.6% negative lattice misfit can increase the binding strength of the γ/γ' interface. On the other hand, the local environmental total bonding strength of the γ/γ' interface decreases with increasing magnitude of δ. Therefore, the magnitude and sign of lattice misfit must be carefully controlled to balance the high-temperature creep strength of Ni-base single crystal superalloy and the structural stability of the γ/γ' interface when one designs new alloys.
Similar content being viewed by others
References
D. D. Pearson, F. D. Lemkey and B. H. Kear, “Superalloys 1980” (ASM, 1980) p. 513.
M. V. Nathal and J. Ebert Scripta Metall. 17 (1983) 1151.
T. Ohashi, K. Hidaka and S. Imano Acta Mater. 4 (1997) 1801.
T. Ohashi, K. Hidaka and M. Saito Mater. Sci. Eng. A 238 (1997) 42.
H. Harada, in “Superalloys—Materials for Advanced Power Engineering 1998,” edited by J. Lecomte-Beckers, F. Schubert and P. J. Ennis, Vol. 5 III (University de Liege European Commission, Jülich, German, 1998) p. 131.
Y. Y. Mitarai, Y. Ro, T. Maruko and H. Harada Metall. Mater. Trans. A 29 (1998) 537.
R. N. Ghosh, R. V. Curtis and M. Mclean Acta Metall. Mater. 38 (1990) 1977.
B. A. Shollock, J. Y. Buffiere, R. V. Curtis, M. B. Henderson and M. Mclean Scripta Mater. 36 (1997) 1471.
L. M. Pan, I. Scheibli, M. B. Henderson, B. A. Shollock and M. Mclean Acta Metall. Mater. 43 (1995) 1375.
D. E. Ellis, H. Adachi and F. W. Averill Surf. Sci. 58 (1976) 497.
H. Adachi, M. Tsukada and C. Satoko J. Phys. Soc. Jpn. 45 (1978) 875.
H. Harada, A. Ishida, M. Yamazaki, H. K. D. H. Bhadeshia and M. Yamazaki Appl. Surf. Sci. 67 (1993) 299.
M. Morinaga, N. Yukawa and H. Adachi J. Phys. Soc. Jpn. 53 (1984) 653.
Y. Liu, K. Y. Chen, G. Lu, J. H. Zhang and Z. Q. Hu Acta Mater. 45 (1997) 1837.
R. S. Mulliken J. Chem.Phys. 23 (1955) 1833.
I. Tanaka, M. Mizuno, S. Nakajyo and H. Adachi Acta Mater. 46 (1998) 6511.
M. Mizuno, I. Tanaka and H. Adachi Phys. Rev. B 59 (1999) 15033.
T. Mizoguchi, I. Tanaka, M. Mizuno and H. Adachi Acta Mater. 49 (2001) 2321.
Y. Liu, K. Y. Chen, J. H. Zhang, Z. Q. Hu, G. Lu and N. Kioussis J. Phys: Condens. Mater. 9 (1997) 9829.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Peng, P., Jin, Z.H., Yang, R. et al. First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface. Journal of Materials Science 39, 3957–3963 (2004). https://doi.org/10.1023/B:JMSC.0000031477.24789.93
Issue Date:
DOI: https://doi.org/10.1023/B:JMSC.0000031477.24789.93