Calculation of all cubic single-crystal elastic constants from single atomistic simulation: Hydrogen effect and elastic constants of nickel

Computer Physics Communications

Volumn 182, Issue 8, 2011, Pages 1621-1625

  Wen, M ^a   Barnoush, A ^a   Yokogawa, K ^b  

^a SAARLAND UNIVERSITY   (Germany)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Elastic constant; Embedded atom method; Molecular dynamics; Nickel

Indexed keywords

ATOMISTIC SIMULATIONS; CUBIC CRYSTAL; DIRECT METHOD; EMBEDDED-ATOM METHOD; EMBEDDED-ATOM METHOD POTENTIALS; HYDROGEN EFFECT; TEMPERATURE DEPENDENCE;

HYDROGEN; MOLECULAR DYNAMICS;

ELASTIC CONSTANTS;

EID: 79957813859     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.04.009     Document Type: Article

References (27)

1. M. Parrinello, and A. Rahman J. Chem. Phys. 76 1982 2662
2. M. Sprik, R.W. Impey, and M.L. Klein Phys. Rev. B 29 1984 4368
3. J.R. Ray Comput. Phys. Rep. 8 1988 109
4. J.R. Ray J. Appl. Phys. 53 1982 6441
5. J.R. Ray, and A. Rahman J. Chem. Phys. 80 1984 4423
6. J.R. Ray, and A. Rahman J. Chem. Phys. 82 1984 4243
7. J.R. Ray, M.C. Moody, and A. Rahman Phys. Rev. B 32 1985 733
8. J.F. Lutsko J. Appl. Phys. 65 1989 2991
9. K. Yoshimoto, G.J. Papakonstantopoulos, J.F. Lutsko, and J.J. de Pablo Phys. Rev. B 71 2005 184108
10. G. Gao, K.V. Workum, J.D. Schall, and J.A. Harrison J. Phys.: Condens. Matter 18 2006 S1737
11. J.E. Angelo, N.R. Moody, and M.I. Baskes Model. Simul. Mater. Sci. Eng. 3 1995 289
12. M.I. Baskes, X. Sha, J.E. Angelo, and N.R. Moody Model. Simul. Mater. Sci. Eng. 5 1997 651
13. M.S. Daw, and M.I. Baskes Phys. Rev. B 29 1985 6443
14. R.J. Farraro, and R.B. McLellan J. Phys. Chem. Solids 39 1978 781
15. S. Nosé Mol. Phys. 52 1984 255
16. W.G. Hoover Phys. Rev. A 31 1985 1695
17. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. Di Nola, and J.R. Haak J. Chem. Phys. 81 1984 3684
18. D.C. Liu, and J. Nocedal Math. Program. 45 1989 503
19. G.A. Alers, J.R. Neighbours, and H. Sato J. Phys. Chem. Solids 13 1960 40
20. Y.P. Varshni Phys. Rev. B 2 1970 3952
21. S. Danilkin, H. Fuess, T. Wieder, and A. Hoser J. Mater. Sci. 36 2001 811
22. J.R. Rice J. Mech. Phys. Solids 40 1992 239
23. A. Barnoush, H. Vehoff, in: Proceedings of the 2008 International Hydrogen Conference, September 7-10, 2008, Wyoming, USA, 2009, p. 187.
24. A. Barnoush, and H. Vehoff Scr. Mater. 58 2008 747
25. K. Nibur, D. Bahr, and B. Somerday Acta Mater. 54 2006 2677
26. A. Barnoush, J. Dake, N. Kheradmand, and H. Vehoff Intermetallics 18 2010 1385
27. A. Barnoush, and H. Vehoff Acta Mater. 58 2010 5274