scholarly journals Pd–H and Ni–H phase diagrams using cluster variation method and Monte Carlo simulation

2019 ◽  
Vol 99 (19) ◽  
pp. 2376-2392 ◽  
Author(s):  
Natacha Bourgeois ◽  
Pierre Cenedese ◽  
Jean-Claude Crivello ◽  
Jean-Marc Joubert
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Phase Diagrams ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Cluster Variation

First-Principles Theory of Alloy Phase Diagrams

1988 ◽  
Vol 141 ◽  
Author(s):  
Alex Zunger ◽  
L. G. Ferreira ◽  
S.-H. Wei
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Low Temperatures ◽  
Local Density ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Interaction Energies ◽  
Ordered Structures ◽  
Cluster Variation ◽  
Dependent Interaction

AbstractTemperature-composition phase diagrams of alloys are calculated by a new method combining (i) first principles total energy calculations (at T=0) for ordered structures, using the local density formalism, with (ii) finite-temperature statistical-mechanics approach (the Cluster Variation Method) to the solution of the multi-spin Ising model, using volume-dependent interaction energies obtained from (i). Novel features, including the appearance of metastable long-range ordered compounds at low temperatures are discovered.

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