First-principles calculations have been rapidly developing in various fields of materials science. So far, most of the works have been centred around the calculation of static equilibrium such as ground state stability and phase equilibria. The authors' group also attempted a series of first-principles calculations on binary phase equilibria for Fe-based alloys by combining FLAPW electronic structure calculations with Cluster Variation Method of statistical mechanics. The calculations for Fe-Pd and Fe-Pt were quit successful to reproduce the order-disorder transition temperatures with quite a high accuracy. Also, for Fe-Ni system, we found a stable ordered phase which is missing in the conventional phase diagram. Furthermore, the calculation of the Coefficient of Thermal Expansion of Fe-Ni at Invar concentration reproduced the experimental results quite well. Recently, our attention has been focused on the extension of the first-principles calculations to transformation dynamics. For this, we further incorporated Phase field Method and attempted to calculate the evolution process of anti phase boundary associated with disorder-L10 transitions. We reproduced the essential morphology of the anti phase boundaries including triple point junctions. Moreover, the spatial scale and crystallographic orientations are uniquely fixed in the calculated microstructure. However, one serious problem is the time scaling. Coarse graining operation adopted in our calculations is not applicable to fix the time scale. The extension of the coarse graining operation to time scale is attempted based on the Path Probability Method.

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/7487 must be provided.