Using atomistic simulations of Fe-Cr alloys and computational thermodynamics techniques, we study the influence of short range order, SRO, on the location of the α-α' miscibility gap. By comparing the random alloy to the short range ordered alloy, we extract the contributions of SRO to the free energy coming from the enthalpy of mixing, and from the vibrational and configurational entropies. The obtained phase diagram is compared to the standard Fe-Cr phase diagram and additional experimental data. We conclude that the effects of SRO are significant, doubling the solubility limit of Cr at low temperatures (≈ 300 K), and that this effect is mainly due to the contribution of SRO to the enthalpy.
|Title of host publication||Tackling Materials Complexities via Computational Science|
|Place of Publication||Tallahassee, FL, United States|
|State||Published - 27 Oct 2008|
|Event||Fourth International Conference on Multiscale Materials Modeling - The Department of Scientific Computing, Florida State University, Tallahassee, Florida|
Duration: 27 Oct 2008 → 31 Oct 2008
|Conference||Fourth International Conference on Multiscale Materials Modeling|
|Period||2008-10-27 → 2008-10-31|