Hostname: page-component-8448b6f56d-m8qmq Total loading time: 0 Render date: 2024-04-16T18:30:34.023Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids

Published online by Cambridge University Press:  01 February 2011

Miguel Fuentes-Cabrera ,
Don Nicholson ,
Mike Widom ,
Yang Wang  and
Marek Mihalkovic
Miguel Fuentes-Cabrera
Affiliation:
Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN, 37831 Department of Physics, Carnegie Mellon University, PA 15213
Don Nicholson
Affiliation:
Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN, 37831
Mike Widom
Affiliation:
Department of Physics, Carnegie Mellon University, PA 15213
Yang Wang
Affiliation:
Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh, PA 15213
Marek Mihalkovic
Affiliation:
Institute of Physics, Slovak Academy of Science, Bratislava, Slovakia
Get access

Abstract

With atomistic force fields derived from ab-initio energies and atomic forces, we cooled Fe80B20 from the liquid to the glass state. The pair-distribution functions and the diffusion coefficients were used to characterize the structural changes that Fe80B20 underwent during the simulation. In the FeFe and FeB pair-distribution functions, when the temperature is lowered the first neighbor-peak becomes narrower and the second-neighbor peak splits at around 1000K. In the BB pair-distribution we observed that the first peak undergoes a significant change at the glass transition temperature, and that the first BB peak remains present at low temperatures. That the first BB peak exists at low temperature seems to contradict the prevailing view of the structure of transition metal-metalloid glasses.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 806: Symposium MM – Amorphous and Nanocrystalline Metals , 2003 , MM3.8
Copyright
Copyright © Materials Research Society 2004

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Poon, S.J., Shiflet, G.J., Guo, F.Q. and Ponnambalam, V., J. of Non-Cryst. Solids 317, 1–9 (2003).Google Scholar
2. Kresse, G. and Hafner, J., Phys. Rev. B 47, RC558 (1993);Google Scholar
Kresse, G., PhD Thesis, Technische Universitat Wien 1993;Google Scholar
Kresse, G. and Furthmuller, J., Comput. Mat. Sci. 6 (1996) 15–50;Google Scholar
Kresse, G. and Furthmuller, J., Phys. Rev. B 54, 11169 (1996).Google Scholar
3. Daw, M.S. and Baskes, M.I., Phys. Rev. B 29, 6443 (1984).Google Scholar
4. Plimpton, S.J. and Hendrickson, B.A., Materials Theory and Modeling, Materials Research Society Proceedings, 291, 37, (1993).Google Scholar
5. The liquids and glasses structures studied were created with VASP. To create the liquids structures we first performed static relaxations in trial amorphous structures of Fe80B20 and then increased the volume by 7% -this value was chosen because it is slightly less than the reported volume ratio of 8% between the atomic volumes of Fe75B25 liquid at T=1600K and amorphous (Waseda, Y. and Chen, H.S., Phys. Stat. Sol. A 49, 387–392 (1978);Google Scholar
Mattern, N., Matz, W. and Hermann, H., Z. Nat. A 43, 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.Google Scholar
6. Vanderbilt, D., Phys. Rev. B 41, 7892 (1990);Google Scholar
Kresse, G. and Hafner, J., J. Phys.: Condens. Matter 6, 8245 (1992).Google Scholar
7. Vosko, S.H., Wilk, L., and Nusair, M., Can. J. Phys. 58, 1200 (1980).Google Scholar
8. Birch, F. J. Geophys. Res. 47, 227 (1952).Google Scholar
9. Lui, Xiang-Yang, Adams, James B., Ercolessi, Furio, and Moriarty, John A., Modeling Simul. Mater. Sci. Eng. 4 293 (1996).Google Scholar
10. Nold, E., Lamparter, P., Olbrich, H., Rainer-Harbach, g., and Steeb, S., Z. Naturforsch 36a 1032 (1981).Google Scholar
11. Bernal, J. D., Nature 185, 68 (1960).Google Scholar
12. Cowlam, N., J. Non. Cryst. Sol. 207II 567 (1996).Google Scholar