Abstract
In this paper we present a new ab initio technique for developing atomistic potentials designed for dynamic study of transition metal intermetallics and alloys; and we give an illustrative application of that technique to the behavior of NiAℓ. The fact that crystals exhibit plasticity shows the importance of modeling potentials which give a correct energetic description of materials under large deformation. We will show that total energy calculations within density functional theory (DFT) provide a flexible way to develop potentials with wide applicability. Starting from a simple mathematical transformation between atomic volume and a local variable function, developing these potentials relies on density functional theory (DFT) total energy calculations. The potential parameters in the model are determined by fitting energy surfaces resulting from total energy calculations within DFT on crystals at zero temperature. We have already successfully applied this model to study thermal properties of nickel-rich alloys1,2. Here, after discussing the development of the potential, we discuss the calculation of some surface and interface properties of NiAℓ using this model potential to check its quality. Excellent results are obtained compared with both DFT ab initio calculations and experiment. We then present results of molecular dynamics (MD) simulation of tensile deformation performed on unalloyed NiAℓ crystals with and without a simple defect structure (simulated grain boundary). Details of the atomic motion have been followed and will be illustrated in the case of plastic deformation.
Keywords
- Molecular Dynamic
- Density Functional Theory
- Atomic Position
- Local Density Approximation
- Potential Parameter
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
J. Mei, B.R. Cooper, Y.G. Hao, S.P. Lim, and F.L. Van Scoy, Mat. Res. Soc. Symp. Proc Series Vol. 291, Materials Theory and Modeling (eds J. Broughton, P. Bristowe, J. Newsam, Mat. Res. Soc. Pittsburgh 1993) pp 15–20.
J. Mei, B.R. Cooper, Y.G. Hao, and F.L. Van Scoy, pp 165–174 in Alloy Modeling and Design (eds G.M. Stocks and P.E.A. Turchi, TMS Publishing, Warrendale, PA, 1994).
S.M. Yalisove, and W.R. Graham, Surf. Sci 183, 556 (1987).
J.R. Noonan, and H.L. Davis, Science, 234, 310 (1986).
M.H. Kang, and E.J. Mele, Phys. Rev. B 36, 7371 (1987).
S.P. Chen, A.F. Voter, and D.L. Srolovitz, Phys. Rev. Lett. 57, 1308 (1986).
M.S. and Daw, M.I. Baskes, Phys. Rev. Lett. 50, 1285 (1983), Phys. Rev. B 29, 6443 (1984).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1996 Plenum Press, New York
About this chapter
Cite this chapter
Cooper, B.R., Mei, J., Lim, S.P. (1996). Ab-Initio-Based Atomistic Potentials and Application to Metallic Surface and Interface Structures. In: Gonis, A., Turchi, P.E.A., Kudrnovský, J. (eds) Stability of Materials. NATO ASI Series, vol 355. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-0385-5_38
Download citation
DOI: https://doi.org/10.1007/978-1-4613-0385-5_38
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4613-8028-3
Online ISBN: 978-1-4613-0385-5
eBook Packages: Springer Book Archive