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Comparison of the Strain Distribution Obtained from Multi Scale and Conventional Approaches to Modelling Extrusion
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HomeSolid State PhenomenaSolid State Phenomena Vol. 129Energetic Landscapes and Diffusion Properties in...

Energetic Landscapes and Diffusion Properties in FeCu Alloys

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Abstract:

The thermodynamic and kinetic properties of Fe-Cu alloys are studied by ab initio calculations, in the framework of a multiscale modeling of precipitation kinetics. The configuration energies at various compositions, the solute migration and binding energies, as well as the vacancy formation and binding energies are computed. The effects of the local copper distribution on the migration barriers are considered. We show that a simple diffusion model with effective interactions on a rigid lattice, which includes a description of the saddle-point configurations, captures the main features of the energetic landscapes explored by the vacancy during its diffusion in dilute and concentrated configurations.

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MULTISCALE KINETIC MODELLING OF MATERIALS

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Periodical:

Solid State Phenomena (Volume 129)

Pages:

31-39

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.129.31

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Online since:

November 2007

Authors:

Frederic Soisson, Chu Chun Fu

Keywords:

Ab Initio Calculation, Diffusion Barrier, Monte-Carlo Simulation, Precipitation, Radiation Effects, Segregation

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[1] G. Martin and F. Soisson, in Handbook of Materials Modeling, edited by S. Yip (Springer, 2005).

[2] Y. Le Bouar and F. Soisson, Phys. Rev. B Vol. 65 (2002), p.094103.

[3] F. Soisson, J. Nucl. Mater. Vol. 349 (2006), p.235.

[4] H. Mehrer, in Landolt-Bornstein, Numerical data and functional relationships in science and technology, edited by O. Madelung (Springer, Berlin, 1990), Vol. III/26.

[5] J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon and D. Sanchez-Portal, J. Phys.: Condens. Matter Vol. 14 (2002), p.2745.

[6] C. C. Fu, F. Willaime, and P. Ordejon, Phys. Rev. Lett. Vol. 92 (2004) p.175503.

[7] J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A Vol. 128 (1984), p.334.

[8] Z. W. Lu, S. H. Wei, A. Zunger, S. Frota-Pessoa and L. G. Ferreira, Phys. Rev. B Vol. 44 (1991), p.512.

[9] G. Martin, P. Bellon, and F. Soisson, Defect and Diffusion Forum Vol. 143 (1997), p.385.

[10] G. Martin and P. Bellon, Solid State Physics - Advances in Research and Applications, Vol 50 (1997), p.189.

[11] E. Clouet and M. Nastar, in Complex Inorganic Solids - Structural, Stability, and Magnetic Properties of Alloys, edited by P. E. A. Turchi, A. Gonis, K. Rajan and A. Meike (Springer Verlag, New York, 2005), p.215.

DOI: 10.1007/b136491

[12] F. Soisson, A. Barbu, and G. Martin, Acta Mater. Vol. 44 (1996), p.3789.

[13] C. Domain and C. S. Becquart, Phys. Rev. B Vol. 65 (2002), p.024103.

[14] A. V. Barashev and A. C. Arokiam, Philos. Mag. Lett. Vol. 86 (2006), p.321.

[15] R. R. Bourassa and B. Lengeler, J. Phys.: Met. Phys. Vol. 6 (1976), p.1405.

[16] J. Z. Liu, A. van de Walle, G. Ghosh and M. Asta, Phys. Rev. B 72 (2005) p.144109.

[17] C. C. Fu and F. Willaime, Phys. Rev. B Vol. 72 (2005), p.064117.