scholarly journals Investigations of the Co-Pt alloy phase diagram with neutron diffuse scattering, inverse cluster variation method, and Monte Carlo simulations

2020 ◽  
Vol 102 (13) ◽  
Author(s):  
M. Fèvre ◽  
J.-M. Sanchez ◽  
J. R. Stewart ◽  
J.-S. Mérot ◽  
F. Fossard ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Alloy Phase Diagram ◽  
Monte Carlo Simulations ◽  
Diffuse Scattering ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Pt Alloy ◽  
Cluster Variation

Cluster variation method and Monte Carlo simulations in Ising square antiferromagnets

1999 ◽  
Vol 112 (8) ◽  
pp. 437-441 ◽  
Author(s):  
E. López-Sandoval ◽  
J.L. Morán-López ◽  
F. Aguilera-Granja
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Cluster Variation

Monte Carlo Simulations of Solute-Atom Segregation at [001] Symmetrical Twist Boundaries in the Ni-Pi System

1992 ◽  
Vol 278 ◽  
Author(s):  
D. Udler ◽  
D. N. Seidman
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Solute Atom ◽  
Atom Concentration ◽  
Embedded Atom ◽  
Pt Alloy ◽  
Solute Atoms ◽  
Rich Side ◽  
Twist Boundaries

AbstractAtomistic Monte Carlo simulations utilizing many-body embedded atom method (EAM) potentials have been carried out for a series of symmetrical [001] twist boundaries in Pt-3 at.% Ni and Ni-3 at.% Pt alloy bicrystals at 850 K throughout the misorientation range 0° to 45°. The results demonstrate enhancement of the solute-atom concentration at twist boundaries for both alloys; the interfacial Gibbsian excess is a factor of two greater on the Ni-rich side of the phase diagram. The spatial distributions of solute atoms in the vicinity of the interfaces are found to be markedly different on the two sides of the Ni-Pt phase diagram. For low-angle boundaries on the Pt-rich side solute atoms tend to segregate in hourglass-like regions along the cores of the primary grain boundary screw dislocations, while in the case of Ni-3 at.% Pt they occupy bipyramidal regions centered on the cells of the dislocation grid. The former behavior explains the oscillatory solute-atom concentration profiles nomnal to the plane of an intetface.

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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