Abstract
The structures and autocorrelation functions of Al and Mg in the liquid state are investigated through the pair distribution functiong(r), the diffusion coefficients as well as the shear viscosity via the Green-Kubo and Einstein relations. From the structure and the Enskog relation we determined the frequency of collisions of atoms in the first shell ofg(r) in the systems. We also discovered that the packing fraction of Lennard-Jones liquids should be approximately half the reduced density value. This approximation is accurate to within 99%. The temperature dependence of the pair distribution function and the atomic mean square displacement are investigated by performing simulations at various experimental temperatures and corresponding densities. The structures of the systems are affected by temperature via movements of atoms in the first minimum ofg(r).
The Lennard-Jones model shows that density dependence of the shear viscosity is in agreement with what is expected of simple liquids in the range of investigated temperatures and densities. In the gas limit, the Stoke-Einstein relationDη =K BT /2πσ is grossly overestimated by Lennard-Jones model. This could not be attributed to deficiencies in the model, as other investigators using first principle method could not obtain the gas limit of the Stoke-Einstein relation.
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References
R Car and M Parrinello,Phys. Rev. Lett. 55, 2474 (1985)
J P Hansen and I McDonald,Theory of simple liquids (Academic Press, London, 1976)
D Schiff,Phys. Rev. 186, 151 (1969)
I J Robertson, V Heine and M C Payne,Phys. Rev. Lett. 70, 1944 (1993)
F Ercolessi, E Tosatti and M Parrinello,Phys. Rev. Lett. 57, 719 (1986)
S M Foiles, M I Baskes and M S Daw,Phys. Rev. B33, 7983 (1986)
M Körling and J Häglund,Phys. Rev. B45, 293 (1992)
V Ozolins and M Körling,Phys. Rev. B48, 304 (1993)
B J Alder and T E Wainwright,J. Chem. Phys. 27, 1208 (1957)
G Kresse and J Hafner,Phys. Rev. B48, 13115 (1993)
P E Blöchl and M Parrinello,Phys. Rev. B45, 9413 (1992)
G Kresse and J Hafner,Phys. Rev. B49, 251 (1994)
A Rahman,Phys. Rev. Lett. 32, 52 (1974)
J W E Lewis and S W Lovesey,J Phys. C10, 3221 (1977)
http://jas2.eng.buffalo.edu/Research/adesh.txt
http://www.esm.psu.edu/people/students/Graduate/crandow/potentials.htm
R W Hockney and J W Eastwood,Computer simulation using particles (McGraw-Hill, New York, 1981)
A Rahman,Phys. Rev. 136, 2A, A405 (1960)
S Chapman and T G Cowling,The mathematical theory of non-uniform gases (University Press Cambridge, 1939)
Y Waseda,The structure of non-crystalline materials, liquids and amorphous solids (McGraw-Hill International Book Company, 1980)
D Frenkel and B Smit,Understanding molecular simulation (Academic Press, 1996)
T Iida and R I L Guthrie,The physical properties of liquid metals (Clarendon Press, Oxford, 1988)
D Alfe and M J Gillan,Phys. Rev. Lett. 81, 5161 (1998)
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Adebayo, G.A., Akinlade, O. & Hussain, L.A. Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation. Pramana - J Phys 64, 269–279 (2005). https://doi.org/10.1007/BF02704880
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DOI: https://doi.org/10.1007/BF02704880