A modified embedded-atom method interatomic potential for the Cu-Zr system

Journal of Materials Research

Volumn 23, Issue 4, 2008, Pages 1095-1104

  Kim, Young Min ^a   Lee, Byeong Joo ^a  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS ALLOYS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; ZINC;

MODIFIED EMBEDDED-ATOM METHOD INTERATOMIC POTENTIAL; MOLECULAR DYNAMICS SIMULATION;

COPPER ALLOYS;

EID: 42949151328     PISSN: 08842914     EISSN: None     Source Type: Journal    
DOI: 10.1557/JMR.2008.0130     Document Type: Article

References (50)

1. 20. Appl. Phys. Lett. 41, 716 (1982).
2. T. Zhang, A. Inoue, and T. Masumoto: Amorphous Zr-Al-TM (TM = Co,Ni,Cu) alloys with significant supercooled liquid region of over 100 K. Mater. Trans., JIM 32, 1005 (1991).
3. 22.5. Appl. Phys. Lett. 63, 2342 (1993).
4. W.L. Johnson: Bulk glass-forming metallic alloys: Science and technology. Mater. Res. Bull. 24, 42 (1999).
5. A. Inoue: Stabilization of metallic supercooled liquid and bulk amorphous alloys. Acta Mater. 48, 279 (2000).
6. W.L. Johnson: Bulk amorphous metal-An emerging engineering material. JOM 54, 40 (2002).
7. J.F. Löffler: Bulk metallic glasses. Intermetallics 11, 529 (2003).
8. A. Inoue and W. Zhang: Formation, thermal stability and mechanical properties of Cu-Zr and Cu-Hf binary glassy alloy rods. Mater. Trans., JIM 45, 584 (2004).
9. 36 glass. Acta Mater. 52, 2621 (2004).
10. D. Wang, Y. Li, B.B. Sun, M.L. Sui, K. Lu, and E. Ma: Bulk metallic glass formation in the binary Cu-Zr system. Appl. Phys. Lett. 84, 4029 (2004).
11. O.J. Kwon, Y-C. Kim, K.B. Kim, Y.K. Lee, and E. Fluery: Formation of amorphous phase in the binary Cu-Zr alloy system. Met. Mater. Int. 12, 207 (2006).
12. 43. Acta Metall. 28, 1641 (1980).
13. M. Wakeda, Y. Shibutani, S. Ogata, and J. Park: Relationship between local geometrical factors and mechanical properties for Cu-Zr amorphous alloys. Intermetallics 15, 139 (2007).
14. 54 metallic glass motivated by experiments: Glass formation and atomic-level structure. Phys. Rev. B 71, 224208 (2005).
15. V. Rosato, M. Guillope, and B. Legrand: Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model. Philos. Mag. A 59, 321 (1989).
16. F. Cleri and V. Rosato: Tight-binding potentials for transition metals and alloys. Phys. Rev. B 48, 22 (1993).
17. M.I. Baskes: Modified embedded-atom potentials for cubic materials and impurities. Phys. Rev. B 46, 2727 (1992).
18. M.S. Daw and M.I. Baskes: Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals. Phys. Rev. Lett. 50, 1285 (1983).
19. M.S. Daw and M.I. Baskes: Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 29, 6443 (1984).
20. M. Foiles, M.I. Baskes, and M.S. Daw: Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys. Rev. B 33, 7983 (1986).
21. B-J. Lee and M.I. Baskes: Second nearest-neighbor modified embedded-atom-method potential. Phys. Rev. B 62, 8564 (2000).
22. B-J. Lee, M.I. Baskes, H. Kim, and Y.K. Cho: Second nearest-neighbor modified embedded atom method potentials for bcc transition metals. Phys. Rev. B 64, 184102 (2001).
23. B-J. Lee, J-H. Shim, and M.I. Baskes: Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method. Phys. Rev. B 68, 144112 (2003).
24. Y-M. Kim, B-J. Lee, and M.I. Baskes: Modified embedded-atom method interatomic potentials for Ti and Zr. Phys. Rev. B 74, 014101 (2006).
25. B-J. Lee and J.W. Lee: A modified embedded atom method interatomic potential for carbon. Calphad 29, 7 (2005).
26. B-J. Lee: A modified embedded atom method interatomic potential for silicon. Calphad 31, 95 (2007).
27. B-J. Lee, B.D. Wirth, J-H. Shim, J. Kwon, S.C. Kwon, and J-H. Hong: Modified embedded-atom method interatomic potential for the Fe-Cu alloy system and cascade simulations on pure Fe and Fe-Cu alloys. Phys. Rev. B 71, 184205 (2005).
28. J. Kim, Y. Koo, and B-J. Lee: Modified embedded-atom method interatomic potential for the Fe-Pt alloy system. J. Mater. Res. 21, 199 (2006).
29. J-H. Shim, S.I. Park, Y.W. Cho, and B-J. Lee: Modified embedded-atom method calculation for the Ni-W system. J. Mater. Res. 18, 1863 (2003).
30. Y-M. Kim and B-J. Lee: A semi-empirical interatomic potential for the Cu-Ti binary system. Mater. Sci. Eng., A 449-451, 733 (2007).
31. B-J. Lee: A modified embedded-atom method interatomic potential for the Fe-C system. Acta Mater. 54, 701 (2006).
32. B-J. Lee, T-H. Lee, and S-J. Kim: A modified embedded-atom method interatomic potential for the Fe-N system: A comparative study with the Fe-C system. Acta Mater. 54, 4597 (2006).
33. J.H. Rose, J.R. Smith, F. Guinea, and J. Ferrante: Universal features of the equation of state of metals. Phys. Rev. B 29, 2963 (1984).
34. M.I. Baskes: Determination of modified embedded atom method parameters for nickel. Mater. Chem. Phys. 50, 152 (1997).
35. I. Ansara, A. Pasturel, and K.H. Buschow: Enthalpy effects in amorphous alloys intermetallic compounds in the system Zr-Cu. Phys. Status Solidi A 69, 447 (1982).
36. O.J. Kleppa and S. Watanabe: Thermochemistry of alloys of transition metals: Part III. Copper-silver,-titanium,-zirconium, and hafnium at 1373 K. Metall. Trans. B 13, 391 (1982).
37. E.M. Carvalho and I.R. Harris: Constitutional and structural studies of the intermetallic phase, ZrCu. J. Mater. Sci. 15, 1224 (1980).
38. 2Mo-type structure. Trans. Metall. Soc. AIME 224, 195 (1962).
39. K-J. Zeng and M. Hämäläinen: A new thermodynamic description of the Cu-Zr system. J. Phase Equilib. 15, 577 (1994).
40. F. Sommer and D.K. Choi: Thermodynamic investigations of liquid and glassy copper-zirconium alloys. Z. Metallkd. 80, 263 (1989).
41. M.A. Turchanin and I.V. Nikolaenko: Enthalpies of solution of titanium, zirconium, and hafnium in liquid copper. J. Alloys Compd. 236, 236 (1996).
42. V. Witusiewicz, I. Arpshofen, and F. Sommer: Thermodynamics of liquid Cu-Si and Cu-Zr alloys. Z. Metallkd. 88, 866 (1997).
43. G. Ghosh: First-principles calculations of structural energetics of Cu-TM (TM = Ti, Zr, Hf) intermetallics. Acta Mater. 55, 3347 (2007).
44. B-J. Lee and J-H. Shim: A modified embedded atom method interatomic potential for the Cu-Ni system. Calphad 28, 125 (2004).
45. P.R. Subramanian, D.J. Chakrabarti, and D.E. Laughlin: Phase Diagrams of Binary Copper Alloys (ASM International, Materials Park, OH, 1993), p. 497.
46. M. Parrinello and A. Rahman: Crystal structure and pair potentials: A molecular-dynamics study. Phys. Rev. Lett. 45, 1196 (1980).
47. M. Parrinello and A. Rahman: Polymorphic transitions in single crystals: A new molecular dynamics method. J. Appl. Phys. 52, 7182 (1981).
48. J.L. Finney: Modelling the structures of amorphous metals and alloys. Nature 266, 309 (1977).
49. H.S. Chen and Y. Waseda: Structure of glassy Zr-Cu and Nb-Ni alloys. Phys. Status Solidi A 51, 593 (1979).
50. A. Sadoc, Y. Calvayrac, A. Quivy, M. Harmelin, and A.M. Flank: Study of the local structure of Cu-Zr amorphous alloys by EXAFS. Effect of a structural relaxation. J. Non-Cryst. Solids 65, 109 (1984).