From Phase Equilibria to Transformation Dynamics |
| Journal |
Defect and Diffusion Forum (Volume 263) |
| Volume |
Diffusion and Thermodynamics of Materials |
| Edited by |
J. Čermák and I. Stloukal |
| Pages |
21-30 |
| DOI |
10.4028/www.scientific.net/DDF.263.21 |
| Online since |
March, 2007 |
| Authors |
Tetsuo Mohri,
Munekazu Ohno,
Ying Chen
|
| Keywords |
Cluster Variation Method, Coarse Graining, Fe-Pd System, L10 Phase, Path Probability Method, Phase Field Method |
| Abstract |
First principles calculations have been applied in various fields in Materials Science. The
authors have been attempting to reproduce a binary phase diagram by combining FLAPW
electronic structure total energy calculations with Cluster Variation Method of statistical mechanics.
Such a first principles calculation for static equilibrium has been quite successful for a series of Febased
alloy systems. Recently, main attention is directed towards the extension of the first
principles calculation to phase transformation dynamics by incorporating Phase Field Method. A
series of preliminary calculations on disorder-L10
ordering in Fe-Pd and –Pt are satisfactory and the
evolution process of Anti-Phase Boundaries was reproduced. In the present report, first-principles
calculations of phase equilibria and phase transformation are briefly reviewed. Particular focuses
are placed on coarse graining operation which authors developed and and time scaling as a
remaining problem. |
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