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HomeSolid State PhenomenaSolid State Phenomena Vol. 184Application of Density Functional Theory to Point...

Application of Density Functional Theory to Point Defect Anelasticity of Carbon-Containing Austenitic Alloys

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Abstract:

We have used density functional theory (DFT) to determine binding energies (BE’s) of carbon-vacancy (C-v) point-defect complexes of probable importance to C-based anelastic relaxation processes in fcc iron alloys. Calculations are presented for three types of stable point defect clusters: C-v pairs, di-C-v triplets, and tri-C-v quadruplets. We demonstrate semi-quantitative consistency of the calculated BE’s with internal friction results on Fe-36%Ni-C alloys. The BE’s, which are in the range-0.37 eV to-0.64 eV, were determined for a hypothetical non-magnetic (NM) fcc Fe. The effect of the magnetic state of fcc Fe on some of these quantities was investigated by DFT and is shown to be significant; the BE’s appear to be reduced in antiferromagnetic (AFM) fcc Fe.

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Periodical:

Solid State Phenomena (Volume 184)

Pages:

69-74

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.184.69

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Online since:

January 2012

Authors:

Ronald Gibala, W.A. Counts, C. Wolverton

Keywords:

Binding Energies, Carbon-Vacancy Interaction, Density Function Theory (DFT), Magnetism

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[1] J.A. Slane, C. Wolverton, R. Gibala, Mater. Sci. Eng. A 370 (2004) 67-72.

[2] J.A. Slane, C. Wolverton, R. Gibala, Metall. and Mater. Trans. 35A (2004) 239-245.

[3] A.S. Nowick, B.S. Berry, Anelastic Relaxation in Crystalline Solids, Academic Press, New York, (1972).

[4] D.S. Sholl, J.A. Steckel, Density Functional Theory: A Practical Introduction, Wiley, Hoboken, NJ, (2009).

[5] G.M. Michal, F. Ernst, H. Kahn, Y. Cao, F. Oba, N. Agarwal, A.H. Heuer, Acta Mater. 54 (2006) 1597-1606.

DOI: 10.1016/j.actamat.2005.11.029

[6] M. G Ulitchny, R. Gibala, Metall. Trans. 4 (1973) 497-506.

[7] R. Gibala, C.A. Wert, in J.A. Wheeler, F.R. Winslow (Eds. ), Diffusion in Body-Centered Cubic Metals, American Society of Metals, Metals Park, OH, 1965, pp.131-148.

[8] T.L. Wu, C.M. Wang, Scientia Sinica 7 (1958) 1029-1053.

[9] R.B. McLellan, M. L. Wasz, J. Phys. Chem. Solids 51 (1990) 523-531.

[10] G. Kresse, J. Hafner, Phys. Rev. B 47 (1993) 558-561.

[11] G. Kresse, J. Furthmuller, Phys. Rev. B 54 (1996) 11169-11186.

[12] D. Vanderbilt, Phys. Rev. B 41 (1990) 7892-7895.

[13] G. Kresse, J. Hafner, J. Phys.: Condens. Matt. 6 (1994) 8245-8257.

[14] P.E. Blöchl, Phys. Rev. B 50 (1994) 17953-17979.

[15] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865-3868.

[16] C.T. Tsien, Scientia Sinica 10 (1961) 930-939.

[17] S. Diamond, C.A. Wert, Trans. Met. Soc. AIME 239 (1967) 705-709.

[18] T. Ohnuma, N. Soneda, M. Iwasawa, Acta Mater. 57 (2009) 5947-5955.

[19] W.A. Counts, C. Wolverton, R. Gibala, Acta Mater. 58 (2010) 4730-4741.

[20] G. Lu, E. Kaxiras, Phys. Rev. Lett. 94 (2005) 155501-1-155501-4.

[21] J.A. Lobo, G.H. Geiger, Metall. Trans. 7A (1976) 1359-1364.

[22] S.M. Kim, W.J.L. Buyers, J. Phys. F: Met. Phys. 8 (1978) L103-L108.