Ab-initio study of the diffusion coefficients in Fe-based liquids

Materials Research Society Symposium - Proceedings

Volumn 806, Issue , 2003, Pages 209-214

  Fuentes Cabrera, Miguel ^a,b   Nicholson, Don ^a   Widom, Mike ^b   Wang, Yang ^b   Mihalkovic, Marek ^c  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

COOLING; CRYSTAL STRUCTURE; DIFFUSION; GLASS; GLASS TRANSITION; METALLOIDS; MOLECULAR STRUCTURE;

ATOMISTIC FORCE FIELDS; BULK METALLIC GLASS (BMG); GLASS STATE; PAIR DISTRIBUTION FUNCTIONS;

IRON;

EID: 2442484473     PISSN: 02729172     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1557/proc-806-mm3.8     Document Type: Conference Paper

References (17)

1. S.J. Poon, G.J. Shiflet, F.Q. Guo and V. Ponnambalam, J. of Non-Cryst. Solids 317, 1-9 (2003).
2. G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse, PhD Thesis, Technische Universitat Wien 1993; G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6 (1996) 15-50; G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
3. G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse, PhD Thesis, Technische Universitat Wien 1993; G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6 (1996) 15-50; G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
4. G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse, PhD Thesis, Technische Universitat Wien 1993; G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6 (1996) 15-50; G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
5. G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse, PhD Thesis, Technische Universitat Wien 1993; G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6 (1996) 15-50; G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
6. M.S. Daw and M.I. Baskes, Phys. Rev. B 29, 6443 (1984).
7. S.J. Plimpton and B.A. Hendrickson, Materials Theory and Modeling, Materials Research Society Proceedings, 291, 37, (1993).
8. 25 liquid at T=1600K and amorphous (Y. Waseda and H.S. Chen, Phys. Stat. Sol. A49, 387-392 (1978); N. Mattern, W. Matz and H. Hermann, Z. Nat. A43, 177-180 (1988).) Then we fixed the volume and carried on constant volume constant temperature molecular dynamics simulation at T=1500K and T=1400K. From all the liquids structures generated, we selected two configurations at T=1500K and one configuration at T=1400K. To create the glasses structures, we set the temperature equal to zero and relaxed the structure. From all the glasses structures generated we selected only two configurations.
9. 25 liquid at T=1600K and amorphous (Y. Waseda and H.S. Chen, Phys. Stat. Sol. A49, 387-392 (1978); N. Mattern, W. Matz and H. Hermann, Z. Nat. A43, 177-180 (1988).) Then we fixed the volume and carried on constant volume constant temperature molecular dynamics simulation at T=1500K and T=1400K. From all the liquids structures generated, we selected two configurations at T=1500K and one configuration at T=1400K. To create the glasses structures, we set the temperature equal to zero and relaxed the structure. From all the glasses structures generated we selected only two configurations.
10. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1992).
11. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1992).
12. S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
13. Birch F. J. Geophys. Res. 47, 227 (1952).
14. Xiang-Yang Lui, James B. Adams, Furio Ercolessi, and John A. Moriarty, Modeling Simul. Mater. Sci. Eng. 4 293 (1996).
15. E. Nold, P. Lamparter, H. Olbrich, g. Rainer-Harbach, and S. Steeb, Z. Naturforsch 36a 1032 (1981).
16. J. D. Bernal, Nature 185, 68 (1960).
17. N. Cowlam, J. Non. Cryst. Sol. 207II 567 (1996).