Abstract
Iron-chromium alloys are characterised by a complex phase diagram, the small negative heat of formation at low Cr concentrations in bcc α-structure of Fe and by the inversion of short-range order parameter. We present Monte Carlo simulations of Fe-Cr alloy based on cluster expansion (CE) approximation for the enthalpy of the system. The set of cluster expansion coefficients is validated versus the DFT results on small clusters in bcc structure. The enthalpy of mixing is negative at small Cr concentrations up to high temperatures. Also, at small concentrations chromium atoms are well separated from each other. Clustering of Cr atoms begins at concentrations of about 10% at 800 K and 20% at 1400 K. Short-range order parameters were calculated and it was confirmed that negative values of the first and second parameters at low Cr concentrations change sign at about 10.5% Cr, in agreement with experiment. We demonstrate that complex ordering reactions in Fe-Cr and its properties may be described by 12 concentration-independent expansion coefficients.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Cook, I.: Materials research for fusion technology. Nat. Mater. 5, 77 (2006)
Odette, G.R., Yamamoto, T., Rathbun, H.J., He, M.Y., Hribernik, M.L., Rensman, J.W.: Cleavage fracture and irradiation embrittlement of fusion reactor alloys: mechanisms, multiscale models, toughness measurements and implications to structural integrity assessment. J. Nucl. Mater. 323, 313 (2003)
Zinkle, S.J.: Fusion materials science: overview of challenges and recent progress. Phys. Plasmas 12, 058101 (2005)
Sanchez, J.M., Ducastelle, F., Gratias, D.: Generalized cluster description of multicomponent systems. Physica A 128, 334 (1984)
Lavrentiev, M.Y., Drautz, R., Nguyen-Manh, D., Klaver, P., Dudarev, S.L.: Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system. Phys. Rev. B 75, 014208 (2007)
Allan, N.L., Barrera, G.D., Lavrentiev, M.Yu., Todorov, I.T., Purton, J.A.: Ab initio calculation of phase diagrams of ceramics and minerals. J. Mater. Chem. 11, 63 (2001)
Metropolis, N.I., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., Teller, E.: Equation of state calculations by fast computing machines 21, 1087 (1953)
Olsson, P. et al.: Ab initio formation energies of Fe-Cr alloys. J. Nucl. Mater. 321, 84 (2003)
Ducastelle, F.: Order and Phase Stability in Alloys. Elsevier (1991)
Hennion, M.: Chemical SRO effects in ferromagnetic Fe alloys in relation to electronic band structure. J. Phys. F: Met. Phys. 13, 2351 (1983)
Mirebeau, I., Hennion, M., Parette, G.: First measurement of short-range-order inversion as a function of concentration in a transition alloy. Phys. Rev. Lett. 53, 687 (1984)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Lavrentiev, M.Y., Nguyen-Manh, D., Drautz, R. et al. Monte Carlo simulations of Fe-Cr solid solution. J Computer-Aided Mater Des 14 (Suppl 1), 203–209 (2007). https://doi.org/10.1007/s10820-007-9069-6
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10820-007-9069-6