A molecular dynamics study on intermediate structures during transition from amorphous to crystalline state

Molecular Simulation

Volumn 32, Issue 6, 2006, Pages 443-449

  Celik, F A ^a   Ozgen, S ^a   Yildiz, A K ^a  

^a FIRAT UNIVERSITY   (Turkey)

Author keywords

Embedded atom method; Local order; Molecular dynamics; Solidification

Indexed keywords

ALUMINUM; AMORPHOUS MATERIALS; CRYSTALLINE MATERIALS; MOLECULAR STRUCTURE; PHASE TRANSITIONS; SOLIDIFICATION;

MIXED CRYSTALS; RADIAL DISTRIBUTION FUNCTIONS (RDF); STRUCTURAL PROPERTIES; SUTTON CHEN VERSION OF EMBEDDED ATOM METHOD (SCEAM);

MOLECULAR DYNAMICS;

EID: 33748559468     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020600779889     Document Type: Article

References (36)

1. D.R. Nelson, J. Toner. Bond-orientational order, dislocation loops, and melting of solids and smectic-A liquid crystals. Phys. Rev. B., 24, 363 (1981).
2. D.R. Nelson. Order, frustration, and defect in liquids and glasses. Phys. Rev. B., 28, 5515 (1983).
3. J.D. Honeycutt, H.C. Andersen. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem., 91, 4950 (1987).
4. J.M. Haile. Molecular Dynamics Simulation, Elementary Methods, John Wiley & Sons, Canada (1992).
5. M.S. Daw, M.I. Baskes. Semiempirical quantum mechanical calculation of hydrogen embrittlement in metals. Phys. Rev., 17, 1285 (1983).
6. M.S. Daw, M.I. Baskes. Embedded-atom method: derivation and application to impurities, surfaces, and other detects in metals. Phys. Rev. B., 29, 6443 (1984).
7. Y. Gurler, S. Ozgen. The calculations of P-T diagrams of Ni and Al using molecular dynamics simulation. Mater. Lett., 57, 4336 (2003).
8. Y. Qi, T. Cagin, Y Kimura, W.A. Goddard III. Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni. Phys. Rev. B., 59, 3527 (1999).
9. C. Kuiying, S. Xianwei, Z. Xiumu, L. Yiyi. Rapid solidification of Cu-25at.%Ni alloy: molecular dynamics simulations using embedded atom method. Mater. Sci. Engin., A214, 139 (1996).
10. C. Kuiying, L. Hongbo, L. Xiaoping, H. Qiyong, H. Zhuangqi. Molecular dynamics simulation of local structure of aluminium and copper in supercooled liquid and solid state by using EAM. J. Phys. Condens. Matter, 7, 2379 (1995).
11. T.M. Brown, B. Adams. EAM calculations of the thermodynamics of amorphous copper. J. Non-Crystalline Solids, 180, 275 (1995).
12. L. Wang, X. Bian, J. Zhang. Structural simulation of amorphization and crystallization in liquid metals. J. Phys. B. At. Mol, Opt. Phys., 35, 3575 (2002).
13. Y. Wang, C. Dellago. Structural and morphological transitions in gold nanorods: a computer simulation study. J. Phys. Chem. B., 107, 9214 (2003).
14. G. Zhou, Q. Gao. Molecular dynamics simulation of the solidification of liquid gold nanowires. Solid State Commun., 136, 32 (2005).
15. S. Ozgen, E. Duruk. Molecular dynamics simulation of solidification Kinetics of aluminium using Sutton-Chen version of EAM. Mater. Lett., 58, 1071 (2004).
16. P.J. Steinhardt, D.R. Nelson, M. Ronchetti. Bond-orientational order in liquids and glasses. Phys. Rev. B., 28, 784 (1983).
17. P.R. Ten Wolde, M.J. Ruiz-Montero, D. Frenkel. Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling nucleus. J. Chem. Phys., 104, 9932 (1996).
18. 3 Al liquid and glasses. Chem. Phys. Lett., 354, 466 (2002).
19. Y. Wang, S. Teitel, C. Dellago. Melting and equilibrium shape of icosahedral gold nanoparticles. Chem. Phys. Lett., 394, 257 (2004).
20. L. Wang, L. Haozhe, C. Kuiying, H. Zhuangqi. The local orientational orders and structures of liquid and amorphous metals Au and Ni during rapid solidification. Physica B., 239, 267 (1997).
21. U. Gasser, A. Schofield, D.A. Weitz. Local order in a supercooled colloidal fluid observed by confocal microscopy. J. Phys. Condens. Matter., 15, S375 (2003).
22. L. Hui, F. Pederiva. Structural study of local order in quenched lead under high pressures. Chem. Phys., 304, 261 (2004).
23. C.S. Liu, G. Zhu, J. Xia, D.Y. Sun. Cooling rate dependence of structural properties of alumunium during rapid solidifacition. J. Phys. Condens. Matter., 13, 1873 (2001).
24. K.J. Dong, R.S. Liu, A.B. Yu, R.P. Zou, J.Y. Li. Simulation study of the evolution mechanism of clusters in a large-scale liquid Al system during rapid cooling processes. J. Phys. Condens. Matter., 15, 743 (2003).
25. M.W. Finnis, J.E. Sinclair. A Simple empirical N-body potential for transition metals. Philos. Mag. A., 50, 45 (1984).
26. R.A. Johnson. Alloy model with the embedded-atom method. Phys. Rev. B., 39, 12554 (1989).
27. A.P. Sutton, J. Chen. Long-range Finnis-Sinclair potentials. Philos. Mag. Lett., 61, 139 (1990).
28. M.I. Baskes. Determination of modified embedded atom method parameters for nickel. Mater. Chem. Phys., 50, 152 (1997).
29. M. Parrinello, A. Rahman. Polymorphic transitions in single crystals: a new molecular dynamics methodi. J. Appl. Phys., 52, 7182 (12).
30. C. Chakravarty. Bond orientational order in atomic clusters. Mol. Phys., 100, 3777 (2002).
31. C. Kittel. Introduction to Solid State Physics, John Wiley & Sons, Inc., New York (1986).
32. S.K. Nayak, S.N. Khanna, B.K. Rao, P. Jena. Thermodynamics of small nickel clusters. J. Phys. Condens. Matter, 10, 10853 (1998).
33. Y. Qi, T. Cagin, W.L. Johnson, W.A. Goddard III. Melting and crystallization in Ni nanoclusters: the mesoscale regime. J. Chem. Phys., 115, 385 (2001).
34. I. Skauvik, J.P. Hansen, T. Matthey. Dynamics of clustering in a binary Lennard-Jones material. Model. Simul. Mater. Sci. Eng., 8, 665 (2000).
35. A. Mujica, A. Rubio, A. Munoz, R.J. Needs. High-pressure phases of group-IV, III-V, and II-IV compounds. Rev. Mod. Phys., 75, 863 (2003).
36. M. Prem, G. Krexner, O. Blaschko. Investigation of the two martensitic phase transitions hcp-dhcp and dhcp-fcc in Co-0.85 at %Fe by neutron scattering. Mater. Sci. Engin., A273-A275, 491 (1999).