Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation

Journal of Physical Chemistry A

Volumn 116, Issue 49, 2012, Pages 12163-12174

  Shin, Yun Kyung ^a,b   Kwak, Hyunwook ^c   Zou, Chenyu ^a,b   Vasenkov, Alex V ^c   Van Duin, Adri C T ^a,b  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b The Center for Nanotechnology Education and Utilization   (United States)

^c CFD RESEARCH CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY COMPONENTS; ALLOY SURFACES; BULK PHASE; BULK PHASIS; CHEMICAL COMPOSITIONS; COMPOSITION DISTRIBUTIONS; COMPOSITION GRADIENT; DEGREE OF SEGREGATION; DEPLETION LAYER; DIFFUSION BEHAVIOR; ENERGETIC STABILITY; EXPERIMENTAL OBSERVATION; FINITE TEMPERATURES; FORCE FIELD PARAMETRIZATION; FORCE FIELDS; HIGH TEMPERATURE; METAL SPECIES; METALS AND ALLOYS; MIXED LAYER; MOLECULAR DYNAMICS SIMULATIONS; NI DIFFUSION; ORDERS OF MAGNITUDE; PURE AL; QUANTUM MECHANICAL; REACTIVE FORCE FIELD; SEGREGATION LAYERS; SEGREGATION MECHANISM; SURFACE LAYERS; SYSTEM TEMPERATURE; TEMPERATURE DEPENDENCE; TEMPERATURE INCREASE; TEMPERATURE RANGE; TRAINING SETS;

BINARY ALLOYS; BINDING ENERGY; DIFFUSION; ELASTIC CONSTANTS; IRON ALLOYS; IRON COMPOUNDS; LIQUID METALS; METALLURGY; MOLECULAR DYNAMICS; QUANTUM THEORY; SEGREGATION (METALLOGRAPHY); SURFACE SEGREGATION;

ALUMINUM;

EID: 84871008901     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp308507x     Document Type: Article

References (70)

1. Asteman, H.; Spiegel, M. Corros. Sci. 2008, 50, 1734
2. Pan, T. J.; Li, Y. S.; Yang, Q.; Feng, R. F.; Hirose, A. Corros. Sci. 2011, 53, 2115
3. Hou, P. Y.; Priimak, K. Oxid. Met. 2005, 63, 113
4. Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298
5. Klower, J. Mater. Corros. 1996, 47, 685
6. Davis, H. L.; Noonan, J. R. Phys. Rev. Lett. 1985, 54, 566
7. Airiskallio, E.; Nurmi, E.; Heinonen, M. H.; Vayrynen, I. J.; Kokko, K.; Ropo, M.; Punkkinen, M. P. J.; Pitkanen, H.; Alatalo, M.; Kollar, J.; Johansson, B.; Vitos, L. Corros. Sci. 2010, 52, 3394
8. Graupner, H.; Hammer, L.; Heinz, K.; Zehner, D. M. Surf. Sci. 1997, 380, 335
9. Daw, M. S.; Baskes, M. I. Phys. Rev. B 1984, 29, 6443
10. Baskes, M. I. Phys. Rev. Lett. 1987, 59, 2666
11. Zhou, X. W.; Wadley, H. N. G.; Johnson, R. A.; Larson, D. J.; Tabat, N.; Cerezo, A.; Petford-Long, A. K.; Smith, G. D. W.; Clifton, P. H.; Martens, R. L.; Kelly, T. F. Acta Mater. 2001, 49, 4005
12. Streitz, F. H.; Mintmire, J. W. Phys. Rev. B 1994, 50, 11996
13. Rappe, A. K.; Goddard, W. A. J. Phys. Chem. 1991, 95, 3358
14. Zhou, X. W.; Wadley, H. N. G.; Filhol, J. S.; Neurock, M. N. Phys. Rev. B 2004, 69, 035402
15. Zhou, X. W.; Wadley, H. N. G. J. Phys.: Condens. Mater. 2005, 17, 3619
16. Sankaranarayanan, S. K. R. S.; Ramanathan, S. Phys. Rev. B 2008, 78, 085420
17. Nalepka, K. Eur. Phys. J. B 2012, 85, 45
18. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 9396
19. Chenoweth, K.; van Duin, A. C. T.; Persson, P.; Cheng, M. J.; Oxgaard, J.; Goddard, W. A. J. Phys. Chem. C 2008, 112, 14645
20. Zou, C. Y.; van Duin, A. C. T.; Sorescu, D. C. Top. Catal. 2012, 55, 391
21. Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A. J. Phys. Chem. C 2010, 114, 4939
22. Russo, M. F.; Li, R.; Mench, M.; van Duin, A. C. T. Int. J. Hydrogen Energy 2011, 36, 5828
23. Plimpton, S. J.; Thompson, A. P. MRS Bull. 2012, 37, 513
24. Mortier, W. J.; Ghosh, S. K.; Shankar, S. J. Am. Chem. Soc. 1986, 108, 4315
25. Tersoff, J. Phys. Rev. B 1988, 37, 6991
26. Brenner, D. W. Phys. Rev. B 1990, 42, 9458
27. Brenner, D. W.; Harrison, J. A. Am. Ceram. Soc. Bull. 1992, 71, 1821
28. Stuart, S. J.; Tutein, A. B.; Harrison, J. A. J. Chem. Phys. 2000, 112, 6472
29. Jarvi, T. T.; Kuronen, A.; Hakala, M.; Nordlund, K.; van Duin, A. C. T.; Goddard, W. A.; Jacob, T. Eur. Phys. J. B 2008, 66, 75
30. LaBrosse, M. R.; Johnson, J. K.; van Duin, A. C. T. J. Phys. Chem. A 2010, 114, 5855
31. Keith, J. A.; Fantauzzi, D.; Jacob, T.; van Duin, A. C. T. Phys. Rev. B 2010, 81, 235404
32. Chen, H. P.; Kalia, R. K.; Kaxiras, E.; Lu, G.; Nakano, A.; Nomura, K.; van Duin, A. C. T.; Vashishta, P.; Yuan, Z. S. Phys. Rev. Lett. 2010, 104, 155502
33. Nomura, K. I.; Kalia, R. K.; Nakano, A.; Vashishta, P.; van Duin, A. C. T.; Goddard, W. A. Phys. Rev. Lett. 2007, 99, 148303
34. Nakano, A.; Kalia, R. K.; Nomura, K.; Sharma, A.; Vashishta, P.; Shimojo, F.; van Duin, A. C. T.; Goddard, W. A.; Biswas, R.; Srivastava, D. Comput. Mater. Sci. 2007, 38, 642
35. Zybin, S. V.; Goddard, W. A.; Xu, P.; van Duin, A. C. T.; Thompson, A. P. Appl. Phys. Lett. 2010, 96, 081918
36. Blochl, P. E. Phys. Rev. B 1994, 50, 17953
37. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
38. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169
39. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
40. van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q. S.; Xu, X.; Goddard, W. A. J. Phys. Chem. A 2003, 107, 3803
41. Plimpton, S. J. Comput. Phys. 1995, 117, 1
42. Guerra, C. F.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391
43. Castro-Marcano, F.; Kamat, A. M.; Russo, M. F.; van Duin, A. C. T.; Mathews, J. P. Combust. Flame 2012, 159, 1272
44. Berendsen, H. J. C.; Postma, J. P. M.; Vangunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684
45. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637
46. Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A., III. J. Phys. Chem. C 2010, 114, 4939
47. Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298
48. Ojwang, J. G. O.; van Santen, R.; Kramer, G. J.; van Duin, A. C. T.; Goddard, W. A. J. Chem. Phys. 2008, 129, 244506
49. Kubaschewski, O.; Dench, W. A. Acta Metall. Mater. 1955, 3, 339
50. Desai, P. D. J. Phys. Chem. Ref. Data 1987, 16, 109
51. Wang, Y.; Liu, Z. K.; Chen, L. Q. Acta Mater. 2004, 52, 2665
52. Rzyman, K.; Moser, Z.; Watson, R. E.; Weinert, M. J. Phase Equilib. 1996, 17, 173
53. Rzyman, K.; Moser, Z.; Watson, R. E.; Weinert, M. J. Phase Equilib. 1998, 19, 106
54. Ikeda, O.; Ohnuma, I.; Kainuma, R.; Ishida, K. Intermetallics 2001, 9, 755
55. Prikhodko, S.; Yang, H.; Ardell, A.; Carnes, J.; Isaak, D. Metall. Mater. Trans. A 1999, 30, 2403
56. Einspruch, N. G.; Claiborne, L. T. J. Appl. Phys. 1964, 35, 175
57. Simmons, G.; Wang, H. Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook; M.I.T. Press: Cambridge, MA, 1971.
58. Priyadarshini, D.; Kondratyuk, P.; Miller, J. B.; Gellman, A. J. J. Vac. Sci. Technol., A 2012, 30, 011503
59. Kargl, F.; Weis, H.; Unruh, T.; Meyer, A. 5th European Conference on Neutron Scattering 2012, 340, 012077
60. Maiya, P. S.; Blakely, J. M. J. Appl. Phys. 1967, 38, 698
61. Atrei, A.; Bardi, U.; Rovida, G.; Blashchuk, A.; Mishchuk, O.; Vasylyev, M. Surf. Sci. 2001, 478, 18
62. Vasiliev, M. A.; Gorodetskii, S. D. Phys. Status Solidi A 1987, 102, K121
63. Kottcke, M.; Graupner, H.; Zehner, D. M.; Hammer, L.; Heinz, K. Phys. Rev. B 1996, 54, R5275
64. Graupner, H.; Hammer, L.; Muller, K.; Zehner, D. M. Surf. Sci. 1995, 322, 103
65. Hammer, L.; Graupner, H.; Blum, V.; Heinz, K.; Ownby, G. W.; Zehner, D. M. Surf. Sci. 1998, 412-13, 69
66. Dang, M. Z.; Rancourt, D. G. Phys. Rev. B 1996, 53, 2291
67. Sondericker, D.; Jona, F.; Marcus, P. M. Phys. Rev. B 1986, 34, 6770
68. Vitos, L.; Ruban, A. V.; Skriver, H. L.; Kollar, J. Surf. Sci. 1998, 411, 186
69. Eltester, B.; Uebing, C.; Viefhaus, H.; Grabke, H. J. Fresenius' J. Anal. Chem. 1997, 358, 196
70. Niehus, H.; Raunau, W.; Besocke, K.; Spitzl, R.; Comsa, G. Surf. Sci. 1990, 225, L8