Abstract
The modified analytic embedded atom method (EAM) theory considering farther neighbor atoms is improved. We not only adopt an end processing function and an enhanced smooth continuous condition of the pair potential, but also adjust model parameters of multi-body potential by fitting cohesion energies, mono-vacancy formation energies, Rose equation curves, energy differences between several structures, elastic parameters and the equilibrium conditions of crystals. The calculation results of structure energy differences misfit the experiment data for several metallic materials in the unimproved EAM, because its model parameters have not considered these differences. After the modification, the coincidence degree of the structure energy—the reduced distance r/r 1 from the present model with that from the Rose equation is greatly improved for Cr. The calculated results of structure stabilities are in good agreement with experiment data and other calculated results for all considered metals, significantly better than the unimproved model with farther neighbor atoms.
Similar content being viewed by others
References
M.S. Daw, M.I. Baskes, Phys. Rev. Lett. 50, 1285 (1983)
M.S. Daw, M.I. Baskes, Phys. Rev. B 29, 6443 (1984)
R.A. Johnson, Phys. Rev. B 37, 3924 (1988)
D.J. Oh, R.A. Johnson, J. Mater. Res. 3, 471 (1988)
D.J. Oh, R.A. Johnson, J. Mater. Res. 4, 1195 (1989)
R.A. Johnson, Phys. Rev. B 39, 12554 (1989)
M.I. Baskes, Phys. Rev. B 46, 2727 (1992)
F.J. Cherne, M.I. Baskes, P.A. Deymier, Phys. Rev. B 65, 024209 (2001)
M.I. Baskes, Phys. Rev. Lett. 59, 2666 (1987)
B. Zhang, Y. Quyang, S. Liao, Z. Jin, Phys. B 262, 218 (1999)
B. Zhang, W. Hu, X. Shu, Theory of embedded atom method and its application to materials science—atomic scale materials design theory (Hunan University Publication Press, Changsha, 2003)
J. Zhang, X. Song, X. Zhang, K. Xu, J. Phys. Chem. Solids 67, 714 (2006)
J. Zhang, X. Song, X. Zhang, K. Xu, V. Ji, Surf. Sci. 600, 1277 (2006)
X. Song, J. Zhang, K. Xu, J. Alloys Compd. 436, 23 (2007)
J. Zhang, X. Song, K. Xu, Appl. Surf. Sci. 253, 3785 (2007)
Y. Wen, J. Zhang, K. Xu, Colloids Surf. A: Physicochem. Eng. Asp. 304, 67 (2007)
J. Zhang, Y. Wen, K. Xu, Appl. Surf. Sci. 253, 3779 (2007)
J. Zhang, H. Yu, K. Xu, V. Ji, Superlattices Microstruct. 44, 259 (2008)
J. Zhang, F. Wang, K. Xu, V. Ji, Phys. B 141, 2178 (2009)
Z. Lin, Y. Zhang, J. Zhang, K. Xu, Phys. Status. Solidi. B 248, 897 (2011)
W. Hu, X. Shu, B. Zhang, Comp. Mater. Sci. 23, 175 (2002)
W. Hu, B. Zhang, B. Huang, F. Gao, D.J. Bacon, J. Phys.: Condens. Matter 13, 1193 (2001)
X. Shu, Study on the physical properties, point defects and atomic diffusion in intermetallics by a modified analytic EAM model, Ph. D. Dissertation (Hunan University, Changsha, 2001)
F. Fang, X. Shu, H. Deng, W. Hu, M. Zhu, Mater. Sci. Eng. A 355, 357 (2003)
J.H. Rose, J.R. Smith, F. Guinea, J. Ferrante, Phys. Rev. B 29, 2963 (1984)
B.J. Lee et al., Phys. Rev. B 64, 184102–184111 (2001)
M.I. Baskes, Phys. Rev. B46, 2727–2742 (1992)
M.I. Baskes et al., Phys. Rev. B20, 3197–3204 (1979)
R. Pasianot et al., Phys. Rev. B43, 6952–6961 (1991)
A.M. Guellil, J.B. Adams, J. Mater. Res 7, 639–652 (1992)
H.W. Sheng et al., Phys. Rev. B 83, 134118–134120 (2011)
N. Saunders et al., CALPHAD 12, 351–374 (1988)
M.I. Baskes et al., Mod. Simul. Mater. Eng. 2, 147–163 (1994)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Jin, HS., An, JD. & Jong, YS. EAM potentials for BCC, FCC and HCP metals with farther neighbor atoms. Appl. Phys. A 120, 189–197 (2015). https://doi.org/10.1007/s00339-015-9149-5
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00339-015-9149-5