Order—Disorder Behavior of Grain Boundaries in a two Dimensional Mcdel Ordered Alloy

1986 ◽  
Vol 81 ◽  
Author(s):  
Diana Farkas ◽  
Ho Jang
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Pair Interaction ◽  
Cluster Variation Method ◽  
Boundary Region ◽  
Variation Method ◽  
Two Dimensional ◽  
Interaction Energies ◽  
Disordered Layer ◽  
Cluster Variation

AbstractThe order-disorder behavior of a Σ = 5 grain boundary was investigated using a two dimensional latice gas model and the cluster variation method. It is found that a disordered layer forms in the grain boundary region at temperatures significantly below theorder—disorder temperature for the bulk. Under certain assumptions for the pair interaction energies the model predicts grain boundary compositions different from the bulk.

Statics and Dynamics of Grain Boundaries in Ni3Al

1988 ◽  
Vol 133 ◽  
Author(s):  
Diana Farkas
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Cluster Variation Method ◽  
Boundary Region ◽  
Boundary Plane ◽  
Variation Method ◽  
Boundary Misorientation ◽  
Grain Boundary Plane ◽  
Alloy Properties ◽  
Experimental Findings

ABSTRACTVarious modeling techniques have been used to study the structure of grain boundaries in ordered compounds, particularly Ni3Al. The techniques include computer simulation, group theoretical analysis and the cluster variation method for high temperature effects. A multiplicity of possible grain boundary structures was analyzed for different misorientations and grain boundary plane location. 1The influence of several alloy properties like atomic size differences and deviation from stochiometry on the occurrence of these different structures is analyzed. The implications of these results for grain boundary misorientation distribution, grain boundary plane location and faceting behavior are discussed and compared to experimental findings. The possibility of orderdisorder transitions in the grain boundary region is also discussed.

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.

Cluster variation method for two-dimensional Hubbard and t-J models

1994 ◽  
Vol 235-240 ◽  
pp. 2187-2188 ◽  
Author(s):  
Kazunuki Tanaka ◽  
Hiromichi Ebisawa ◽  
Tohru Morita
Keyword(s):  
Cluster Variation Method ◽  
Variation Method ◽  
Two Dimensional ◽  
Cluster Variation
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