Applications of the cluster variation method to empirical phase diagram calculations

Calphad ◽  
2001 ◽  
Vol 25 (4) ◽  
pp. 607-623 ◽  
Author(s):  
C. Colinet
Keyword(s):  
Phase Diagram ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Empirical Phase Diagram ◽  
Cluster Variation

Glass Transition within the Cluster Variation Approximation

2007 ◽  
Vol 26-28 ◽  
pp. 723-726
Author(s):  
Tetsuo Mohri
Keyword(s):  
Phase Diagram ◽  
Free Energy ◽  
Glass Transition ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Cluster Variation ◽  
Ordering Transition ◽  
Limiting Case ◽  
The Ideal

The detailed behavior of the free energy of Cluster Variation Method in the vicinity of spinodal ordering transition is examined. The generalized phase diagram proposed in the previous study is modified and spinodal ordering transition is reinterpreted as a limiting case of the ideal glass transition.

Phase Diagram of Ni-Pt from Linear Muffin-Tin Orbitals Total Energy Calculations

1991 ◽  
Vol 253 ◽  
Author(s):  
C. Amador ◽  
W. R. L. Lambrecht ◽  
B. Segall
Keyword(s):  
Phase Diagram ◽  
Effective Interaction ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Ordered Structures ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Total Energies ◽  
The Difference ◽  
Cluster Variation

ABSTRACTProgress in the calculation of the phase diagram of the Ni-Pt compounds from "first-principles" is reported. Our procedure consists of: (1) calculating total energies for ordered structures as a function of volume and including internal relaxations by means of the linear muffin-tin orbitals method within the atomic sphere approximation; (2) mapping these results onto an Ising model with effective interaction parameters; and (3) calculating the phase diagram by means of the cluster variation method. We identify the elastic energy related to the difference in the Ni and Pt lattice constant as one of the major problems in this system and discuss the convergence of the cluster expansion of the energy.

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