Towards the first-principles investigation of ordering dynamics

Phase Field Method (PFM) is hybridized with Cluster Variation Method (CVM) to investigate the ordering dynamics of L1₀-disorder transition at atomistic and microstructural scales simultaneously. For this, coarse graining operation is attempted on the inhomogeneous free energy functional of CVM. The resultant gradient energy coefficient is found out to be dependent on temperature and order parameters, which is in marked contrast to a conventional PFM formalism. Electronic structure total energy calculations for Fe-Pd system are incorporated to the hybridized scheme and the first principles calculation of microstructural evolution process is attempted.