Predicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations

Journal of Synchrotron Radiation

Volumn 20, Issue 4, 2013, Pages 555-566

  Karolewski, M A ^a   Cavell, R G ^a   Gordon, R A ^b   Glover, C J ^c   Cheah, M ^c   Ridgway, M C ^d  

^a UNIVERSITY OF ALBERTA   (Canada)

^b Advanced Photon Source   (United States)

^c AUSTRALIAN SYNCHROTRON   (Australia)

^d AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

cumulants; metals; molecular dynamics; potentials; XAFS

Indexed keywords

CUMULANTS; EMBEDDED-ATOM METHOD; EXPERIMENTAL ERRORS; INTERATOMIC POTENTIAL; LATTICE THERMAL EXPANSION; MOLECULAR DYNAMICS SIMULATIONS; X RAY ABSORPTION FINE STRUCTURES; XAFS;

BIOELECTRIC POTENTIALS; ERRORS; FORECASTING; MOLECULAR DYNAMICS; NICKEL; SCATTERING; THERMAL EXPANSION; X RAY SPECTROSCOPY;

METALS;

EID: 84879140967     PISSN: 09090495     EISSN: 16005775     Source Type: Journal    
DOI: 10.1107/S0909049513010303     Document Type: Article

References (77)

1. a Beccara, S., Dalba, G., Fornasini, P., Grisenti, R., Pederiva, F., Sanson, A., Diop, D. & Rocca, F. (2003). Phys. Rev. B, 68, 140301.
2. Ackland, G. J. (1992). Philos. Mag. A, 66, 917-932.
3. Ackland, G. J., Mendelev, M. I., Srolovitz, D. J., Han, S. & Barashev, A. V. (2004). J. Phys. Condens. Matter, 16, S2629-S2642.
4. Ackland, G. J., Tichy, G., Vitek, V. & Finnis, M. W. (1987). Philos. Mag. A56, 735-756. (The revised potential parameters for Ni are available online from http://homepages.ed.ac.uk/graeme/moldy/ATVF.txt.)
5. Ackland, G. & Vitek, V. (1990). Phys. Rev. B, 41, 10324-10333.
6. Baglin, J. E. E. & Ila, D. (2011). Mater. Res. Soc. Symp. Proc. 1354, 153-160.
7. Basinski, Z. S., Hume-Rothery, W. & Sutton, A. L. (1955). Proc. R. Soc. A229, 459-467.
8. Baskes, M. I., Asta, M. & Srinivasan, S. G. (2001). Philos. Mag. A, 81, 991-1008.
9. Berendsen, H. J. C., Postma, J. P. M., van Gunsteren,W. F., DiNola, A. & Haak, J. R. (1984). Comput. Phys. 81, 3684-3690.
10. Bian, Q., Bose, S. K. & Shukla, R. C. (2008). J. Phys. Chem. Solids, 69, 168-181.
11. Binsted, N., Edwards, A. B., Evans, J. & Weller, M. T. (2005). Phys. Scr. T115, 155-158.
12. Bunker, G. (1983). Nucl. Instrum Methods, 207, 437-444.
13. Bunker, G. (2010). Introduction to XAFS: A Practical Guide to X-ray Absorption Fine Structure Spectroscopy. Cambridge University Press.
14. Cahill, D. G., Ford, W. K., Goodson, K. E., Mahan, G. D., Majumdar, A., Maris, H. J., Merlin, R. & Phillpot, S. R. (2003). J. Appl. Phys. 93, 793-818.
15. Chamati, H. & Papanicolaou, N. I. (2004). J. Phys. Condens. Matter, 16, 8399-8407.
16. Chantasiriwan, S. & Milstein, F. (1996). Phys. Rev. B, 53, 14080-14088.
17. Chantler, C. T., Barnea, Z., Tran, C. Q., Rae, N. A. & de Jonge, M. D. (2012). J. Synchrotron Rad. 19, 851-862.
18. Cleri, F. & Rosato, V. (1993). Phys. Rev. B, 48, 22-33.
19. Collins, E. W. & Gehlen, P. C. (1971). J. Phys. F, 1, 908-919.
20. Comaschi, T., Balerna, A. & Mobilio, S. (2009). J. Phys. Condens. Matter, 21, 325404.
21. Dai, X. D., Kong, Y., Li, J. H. & Liu, B. X. (2006). J. Phys. Condens. Matter, 18, 4527-4542.
22. Dai, Y., Li, J. H. & Liu, B. X. (2009). J. Phys. Condens. Matter, 21, 385402.
23. Daw, M. S., Foiles, S. M. & Baskes, M. I. (1993). Mater. Sci. Rep. 9, 251-310.
24. Di Cicco, A., Minicucci, M., Principi, E.,Witkowska, A., Rybicki, J. & Laskowski, R. (2002). J. Phys. Condens. Matter, 14, 3365-3382.
25. Di Cicco, A. & Trapananti, A. (2005). J. Phys. Condens. Matter, 17, S135-S144.
26. Dimakis, N. & Bunker, G. (2006). Biophys. J. 91, L87-L89.
27. Dudarev, S. L. & Derlet, P. M. (2007). J. Phys. Condens. Matter, 19, 239001.
28. Edwards, A. B., Tildesley, D. J. & Binsted, N. (1997). Mol. Phys. 91, 357-369.
29. Felderhoff, M., Klementiev, K., Grünert, W., Spliethoff, B., Tesche, B., Bellosta von Colbe, J. M., Bogdanović, B., Härtel, M., Pommerin, A., Schüth, F. &Weidenthaler, C. (2004). Phys. Chem. Chem. Phys. 6, 4369-4374.
30. Fornasini, P. (2001). J. Phys. Condens. Matter, 13, 7859-7872.
31. Fornasini, P., a Beccara, S., Dalba, G., Grisenti, R., Sanson, A., Vaccari, M. & Rocca, F. (2004). Phys. Rev. B, 70, 174301.
32. Gaur, A., Shrivastava, B. D., Jha, S. N., Bhattacharyya, D. & Poswal, A. (2013). Pramana, 80, 159-171.
33. Gong, H. R., Kong, L. T. & Liu, B. X. (2004). Phys. Rev. B, 69, 024202.
34. Gordon, R. A. & Crozier, E. D. (2006). Phys. Rev. B, 74, 165405.
35. Grochola, G., Russo, S. P. & Snook, I. K. (2005). J. Chem. Phys. 123, 204719.
36. Hayes, T. M. & Boyce, J. B. (1980). J. Phys. C, 13, L731-L737.
37. Hellborg, R., Whitlow, H. & Zhang, Y. (2010). Editors. Ion Beams in Nanoscience and Technology. Berlin: Springer.
38. Higginbotham, H., Albers, R. C., Germann, T. C., Holian, B. L., Kadau, K., Lomdahl, P. S., Murphy, W. J., Nagler, B. & Wark, J. S. (2009). High Energy Density Phys. 5, 44-50.
39. Igarishi, M., Khantha, M. & Vitek, V. (1991). Philos. Mag. B, 63, 603-627.
40. Kalinko, A., Evarestov, R. A., Kuzmin, A. & Purans, J. (2009). J. Phys Conf. Ser. 190, 012080.
41. Kallinteris, G. C., Papanicolaou, N. I., Evangelakis, G. A. & Papaconstantopoulos, D. A. (1997). Phys. Rev. B, 55, 2150-2156.
42. Karolewski, M. A. (2001). Radiat. Eff. Defects Solids, 153, 239-255.
43. Karolewski, M. A. (2005). Nucl. Instrum. Methods Phys. Res. B, 230, 402-405.
44. Kelly, S. D., Bare, S. R., Greenlay, N., Azevedo, G., Balasubramanian, M., Barton, D., Chattopadhyay, S., Fakra, S., Johannessen, B., Newville, M., Pena, J., Pokrovski, G. S., Proux, O., Priolkar, K., Ravel, B. & Webb, S. M. (2009). J. Phys. Conf. Ser. 190, 012032.
45. Kimura, Y., Qi, Y., Cagin, T. & Goddard, W. (1998). The Quantum Sutton-Chen Many-Body Potential for Properties of FCC Metals, Caltech ASCI Technical Report 003. Pasadena, CA, USA.
46. Krasheninnikov, A. V. & Nordlund, K. (2010). J. Appl. Phys. 107, 071301.
47. Kroeger, F. R. & Swenson, C. A. (1977). J. Appl. Phys. 48, 853-864.
48. Kuzmin, A. & Evarestov, R. A. (2009). J. Phys. Conf. Ser. 190, 012024.
49. Krayzman, V., Levin, I., Woicik, J. C., Proffen, T., Vanderah, T. A. & Tucker, M. G. (2009). J. Appl. Cryst. 42, 867-877.
50. Lau, T. T., Först, C. J., Lin, X., Gale, J. D., Yip, S. & Van Vliet, K. J. (2007). Phys. Rev. Lett. 98, 215501.
51. McGreevy, R. L. & Pusztai, L. (1988). Mol. Simul. 1, 359-367.
52. Marchese, M., Jacucci, G. & Flynn, C. P. (1988). Philos. Mag. Lett. 57, 25-30.
53. Marletta, G., Oztarhan, A., Baglin, J. & Ila, D. (2011). Editors. MRS Symposium Proceedings, Vol. 1354, Ion Beams: New Applications from Mesoscale to Nanoscale. Warrendale: Materials Research Society.
54. Martienssen,W. (2005). Springer Handbook of Condensed Matter and Materials Data, edited by W. Martienssen & H. Warlimont, pp. 45-160. Berlin: Springer.
55. MoberlyChan,W. J., Adams, D. P., Aziz, M. J., Hobler, G. & Schenkel, T. (2007). MRS Bull. 32, 424-432.
56. Mousseau, N. & Thorpe, M. F. (1992). Phys. Rev. B, 45, 2015-2022.
57. Newville, M. (1995). PhD dissertation, University of Washington, USA.
58. Newville, M., Kas, J. J. & Rehr, J. J. (2009). J. Phys. Conf. Ser. 190, 012023.
59. Okamoto, Y. (2004). Nucl. Instrum. Methods Phys. Res. A, 526, 572-583.
60. Olsson, P. A. T. (2009). Comput. Mater. Sci. 47, 135-145.
61. Price, S. W. T., Zonias, N., Skylaris, C-K., Hyde, T. I., Ravel, B. & Russell, A. E. (2012). Phys. Rev. B, 85, 075439.
62. Rafii-Tabar, H. & Sutton, A. P. (1991). Philos. Mag. Lett. 63, 217-224.
63. Ravel, B. & Newville, M. (2005). J. Synchrotron Rad. 12, 537-541.
64. Rehr, J. J. & Albers, R. C. (2000). Rev. Mod. Phys. 72, 621-654.
65. Rehr, J. J., Mustre de Leon, J., Zabinsky, S. I. & Albers, R. C. (1991). J. Am. Chem. Soc. 113, 5135-5140.
66. Roscioni, O. M., Zonias, N., Price, S. W. T., Russell, A. E., Comaschi, T. & Skylaris, C-K. (2011). Phys. Rev. B, 83, 115409.
67. Sanson, A. (2010). Phys. Rev. B, 81, 012304.
68. Sevillano, E., Meuth, H. & Rehr, J. J. (1979). Phys. Rev. B, 20, 4908-4911.
69. Sheng, H. W., Kramer, M. J., Cadien, A., Fujita, T. & Chen, M. W. (2011). Phys. Rev. B, 83, 134118.
70. Turney, J. E., McGaughey, A. J. H. & Amon, C. H. (2009). Phys. Rev. B, 79, 224305.
71. Voter, A. F. (1993). Embedded Atom Method Potentials for Seven FCC Metals: Ni, Pd, Pt, Cu, Ag, Au and Al. Unclassified Technical Report LA-UR-93-3901. Los Alamos National Laboratory, Los Alamos, NM, USA.
72. Voter, A. F. (1998). Phys. Rev. B, 57, 13985-13988.
73. Voter, A. F. & Chen, S. P. (1987). Mater. Res. Soc. Symp. Proc. 82, 175-180.
74. Winkler, B. & Dove, M. T. (1992). Phys. Chem. Miner. 18, 407-415.
75. Witkowska, A., Rybicki, J., De Panfilis, S. & Di Cicco, A. (2006). J. Non-Cryst. Solids, 352, 4351-4355.
76. Zhang, Q., Lai,W. S. & Liu, B. X. (1998). Europhys. Lett. 43, 416-421.
77. Zope, R. R. & Mishin, Y. (2003). Phys. Rev. B, 68, 024102.