Paper Titles
Interdiffusion Data in Multicomponent Alloys as a Source of Quantitative Fundamental Diffusion Information
p.1
Diffusion and Phase Transformations in Multi-Component Systems
p.11
From Phase Equilibria to Transformation Dynamics
p.21
Metastable Phase Formation in Multi-Component Aluminium Alloys
p.31
Atomic Migration in Bulk and Thin Film L10 Alloys: Experiments and Molecular Dynamics Simulations
p.41
Self-Diffusion in Covalent Amorphous Solids – A Comparative Study Using Neutron Reflectometry and SIMS
p.51
Spatially Periodic Formation of Nanoparticles in Metal-Doped Glasses
p.57
Atomic Motion and Diffusion Mechanism of Hydrogen in Amorphous Ceramics of the System Si-B-C-N
p.63
NGR Investigation of Grain-Boundary Diffusion in Poly- and Nanocrystalline Nb
p.69

From Phase Equilibria to Transformation Dynamics

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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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Periodical:

Defect and Diffusion Forum (Volume 263)

Pages:

21-30

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.263.21

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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

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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