Thermodynamical and mechanical properties of Pd-Ag alloys

Computational Materials Science

Volumn 32, Issue 1, 2005, Pages 107-117

  Kart, H H ^a   Tomak, M ^a   Uludogan M ^b   Cagm T ^c,d  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

^b Georgia Institute of Technology   (United States)

^c CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^d Texas AandM University   (United States)

Author keywords

Melting points; Metallic alloys; Molecular dynamics; Phonon dispersion relations; Sutton Chen and quantum Sutton Chen potentials; Transition metals

Indexed keywords

BINARY ALLOYS; COMPUTER SIMULATION; DATA ACQUISITION; MECHANICAL PROPERTIES; MELTING; MOLECULAR DYNAMICS; PHONONS; THERMODYNAMIC PROPERTIES; TRANSITION METALS;

MELTING POINTS; METALLIC ALLOYS; PHONON DISPERSION RELATIONS; SUTTON-CHEN AND QUANTUM SUTTON-CHEN POTENTIALS;

PALLADIUM ALLOYS;

EID: 9744250195     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.07.003     Document Type: Article

References (56)

1. D.P. Landau, K.K. Mon, H.B. Schüttler, Computer Simulation Studies in Condensed-Matter Physics VIII, Springer, Berlin, 1995.
2. K. Ohno, K. Esfarjani, Y. Kawazoe, Computational Material Science, Springer, Berlin, 1999.
3. J.M. Haile, Molecular Dynamics Simulation, A Wiley-Inter Science Publication, New York, 1992.
4. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
5. D.C. Rapaport, The Art of Molecular Dynamics Simulation, Cambridge University Press, Cambridge, 1995.
6. M.S. Daw, M.I. Baskes, Phys. Rev. B 29 (1984) 6443-6453.
7. M.W. Finnis, J.E. Sinclair, Philos. Mag. A 50 (1) (1984) 45-55.
8. A.P. Sutton, J. Chen, Philos. Mag. Lett. 61 (3) (1990) 139-146.
9. F. Ercolassi, M. Parrinello, E. Tosatti, Philos. Mag. A 58 (1988) 213.
10. J.K. Nórskov, Phys. Rev. B 26 (1984) 2875-2885.
11. G.J. Ackland, M.W. Finnis, Philos. Mag. A 54 (2) (1986) 45-55.
12. H. Rafii-Tabar, A.P. Sutton, Philos. Mag. Lett. 63 (1991) 217.
13. R.M. Lynden-Bell, Surf. Sci. 259 (1991) 129.
14. J. Uppembrink, D.J. Wales, A.I. Kirkland, D.A. Jefferson, J. Urban, Philos. Mag. B 65 (1992) 1079.
15. K.D. Hammonds, R.M. Lynden-Bell, Surf. Sci. 278 (1992) 437.
16. B.D. Todd, R.M. Lynden-Bell, Surf. Sci. 281 (1993) 191.
17. B.D. Todd, R.M. Lynden-Bell, Surf. Sci. 328 (1995) 170.
18. K.D. Shiang, Phys. Lett. A 180 (1993) 444.
19. D.J. Wales, L.J. Munro, J. Phys. Chem. 100 (1996) 2053.
20. T. Çaǧin, G. Dereli, M. Uludoǧan, M. Tomak, Phys. Rev. B 59 (1999) 3468-3472.
21. G. Dereli, T. Çaǧin, M. Uludoǧan, M. Tomak, Philos. Mag. Lett. 75 (1997) 209.
22. Y. Qi, T. Çaǧin, Y. Kimura, W.A. Goddard III, Phys. Rev. B 59 (1999) 3527-3533.
23. Y. Qi, T. Çaǧin, Y. Kimura, W.A. Goddard III, J. Comp. Aid. Mat. Des. 8 (2002) 233-243.
24. Y. Qi, T. Çaǧin, W.L. Johnson, W.A. Goddard III, J. Chem. Phys. 115 (2001) 385.
25. A. Strachan, T. Çaǧin, W.A. Goddard III, Phys. Rev. B 63 (2001) 0601103.
26. H. Ikeda, Y. Qi, T. Çaǧin, K. Samwer, W.L. Jonhson, W.A. Goddard III, Phys. Rev. Lett. 82 (1999) 2900.
27. H.J. Lee, T. Çaǧin, W.L. Jonhson, W.A. Goddard III, J. Chem. Phys. 119 (2003) 9858.
28. N.I. Papanicolaou, G.C. Kallinteris, G.A. Evangelakis, D.A. Papaconstantopoulos, M.J. Mehl, J. Phys.: Condens. Matter 10 (1998) 10979.
29. N.I. Papanicolaou, D.A. Papaconstantopoulou, Thin Solid Films 428 (2003) 40-46.
30. H. Feraoun, H. Aourag, T. Grosdidier, D. Klein, C. Coddet, Superlattice Microstruct. 30 (2001) 261.
31. H. Feraoun, C. Esling, L. Dembinski, T. Grosdidier, C. Coddet, H. Aourag, Superlattice Microstruct. 31 (2002) 297.
32. O.M. Lowik, R.A. Olsen, J. Alloy Compd. 330-332 (2002) 332-337.
33. H.B. Liu, Z.Q. Hu, G.Y. An, Philos. Mag. B 79 (7) (1999) 981-991.
34. T. Çaǧin, Y. Qi, H. Li, Y. Kimura, H. Ikeda, W.L. Jonhson, W.A. Goddard III, MRS Symp. Ser. 554 (1999) 43-48.
35. H.C. Andersen, J. Chem. Phys. 72 (1980) 2384.
36. M. Parrinello, A. Rahman, Phys. Rev. Lett. 45 (1980) 1196.
37. S. Nosé, J. Phys. 81 (1984) 511.
38. W.G. Hoover, Phys. Rev. A 31 (1985) 1695.
39. T. Çaǧin, B.M. Pettitt, Mol. Phys. 72 (1991) 169; T. Çaǧin, B.M. Pettitt, Mol. Sim. 6 (1991) 5.
40. T. Çaǧin, B.M. Pettitt, Mol. Phys. 72 (1991) 169; T. Çaǧin, B.M. Pettitt, Mol. Sim. 6 (1991) 5.
41. T. Çaǧin, R. Ray, Phys. Rev. B 38 (1988) 7940-7946; T. Çaǧin, R. Ray, Phys. Rev. B 37 (1988) 699-705.
42. T. Çaǧin, R. Ray, Phys. Rev. B 38 (1988) 7940-7946; T. Çaǧin, R. Ray, Phys. Rev. B 37 (1988) 699-705.
43. C. Kittel, Introduction to Solid State Physics, seventh ed., 1996.
44. F. Cleri, V. Rasato, Phys. Rev. B 48 (1993) 22.
45. W. Harrison, Elementary Electronic Structure, World Scientific, 1999.
46. G. Simmons, H. Wang, Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook, second ed., MIT Press, Cambridge, MA, 1991.
47. R. Hultgren, D.D. Desai, D.T. Hawkins, Selected Values of Thermodynamic Properties of Binary Alloys, American Society for Metals, Metal Park, OH, 1973.
48. Y. Waseda, The Structure of Non-crystalline Materials, McGraw-Hill Inc., New York, 1980.
49. W. Cochran, F.R.S., The Dynamics of Atoms in Crystals, Edward Arnold, London, 1973.
50. M.T. Dove, Introduction to Lattice Dynamics, Cambridge University Press, Cambridge, 1993.
51. D.H. Dutton, B.N. Brockhouse, A.P. Miller, Can. J. Phys. 50 (1972) 2915.
52. W.A. Kamitakahara, B.N. Brockhouse, Phys. Lett. A 29 (1969) 639.
53. J.M. Holender, Phys. Rev. B 41 (1990) 8054-8061.
54. L. Gómez, A. Dobry, Phys. Rev. B 55 (1997) 6265-6271.
55. J.M. Foiles, J.B. Adams, Phys. Rev. B 40 (1989) 5909.
56. M.S. Daw, HR.D. Hatcher, Solid State Commun. 56 (8) (1985) 697-699.