Abstract
Molecular Dynamics calculations of atomic displacements in pure copper and copper-gold alloys were performed to study atomic size effect. The alloys was chosen due to a large size mismatch and the existence of embedded-atom potentials. The potentials are corrected to match the lattice constants. The nearest neighbor bond length crossover is calculated in all systems. The theoretical diffuse scattering intensity agrees well with the experimentally observed values for pure copper.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
G.E. Ice, C.J. Sparks, A. Habenschuss, L.B. Shaffer, Phys. Rev. Lett. 68, 863 (1992)
P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
Z.W. Lu, S.H. Wei, A. Zunger, Phys. Rev. B 44, 3387 (1991)
L.G. Fereira, V. Ozolins, A. Zunger, Phys. Rev. B 60, 1687 (1998)
A.V. Ruban, S.I. Simak, S. Shallcross, H.L. Skriver, Phys. Rev. B 67 214302 (2002)
M.S. Daw, S. Foiles, M.I. Baskes, Mater. Sci. Rep. 9, 251 (1993)
N. Mousseau, M.F. Thorpe, Phys. Rev. B 45, 2015 (1992)
A.I. Frenkel, E.A. Stern, A. Rubstein, A. Voronel, Yu. Rosenberg, J. Phys. IV France 7, C2–1005 (1997)
G.E. Ice et al., J. Phase Equilibria 19, 529 (1998)
F.H. Herbstein, B.S. Borie, Jr., B.L. Averbach, Acta Cryst. 9, 466 (1956)
S.J. Plimpton, B.A. Hendrickson, in Materials Theory and Modelling, ed. by J. Broughton, P. Bristowe, J. Newsam. (MRS Proceedings 291, Pittsburgh, PA 1993) p. 37
W.G. Hoover, Phys. Rev. A 31, 1695 (1985)
C.J. Sparks, G.E. Ice, private communication
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2007 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Puzyrev, Y., Faulkner, J.S. (2007). Molecular Dynamics Study of Atomic Displacements and X-Ray Diffuse Scattering. In: Landau, D.P., Lewis, S.P., Schüttler, HB. (eds) Computer Simulation Studies in Condensed-Matter Physics XVIII. Springer Proceedings in Physics, vol 105. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-32640-3_9
Download citation
DOI: https://doi.org/10.1007/978-3-540-32640-3_9
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-32639-7
Online ISBN: 978-3-540-32640-3
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)