On the Segregation of in Solutes to High-Angle (001) Twist Grain Boundaries in Al

1983 ◽  
Vol 25 ◽  
Author(s):  
D. Wolf ◽  
N. Q. Lam
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Energy Minimization ◽  
Interatomic Potentials ◽  
Lattice Plane ◽  
High Angle ◽  
Site Selectivity ◽  
Minimization Technique ◽  
Twist Boundaries ◽  
Small Solute

ABSTRACTThe energies of the Σ = 5, 13, and 17 (001) coincidentsite lattice (CSL) twist boundaries in Al containing small amounts of Zn solutes have been calculated using an iterative energy minimization technique in conjunction with interatomic potentials derived entirely from first principles. By determining both the energies of substitution in the bulk and in different sites in the boundary, the site selectivity for Zn segregation at the grain boundary has been investigated. In the lattice plane immediately near the grain boundary, Zn solutes were found to prefer the lower-symmetry non-coincidence sites while, in the next plane, substitution in the coincidence sites is preferred. The effect of Zn-Zn interactions has also been considered for small solute concentrations. It is found that the magnitude of the Zn-Zn interaction energy is remarkably insensitive to the particular sites occupied by the Zn atoms as well as the detailed geometry of the interface.

Extraneous Grain Boundary Dislocations in High Angle (110) Twist Boundaries in Gold

1971 ◽  
Vol 6 (1) ◽  
pp. 103-110 ◽  
Author(s):  
T. Schober ◽  
D. H. Warrington
Keyword(s):  
Grain Boundary ◽  
High Angle ◽  
Twist Boundaries

scholarly journals Reconstruction of a High-Angle Twist Grain Boundary by Grand-Canonical Simulated Quenching

1991 ◽  
Vol 238 ◽  
Author(s):  
S. R. Phillpot ◽  
J. M. Rickman
Keyword(s):  
Grain Boundary ◽  
Energy Minimization ◽  
Canonical Ensemble ◽  
Grand Canonical Ensemble ◽  
Energy Structure ◽  
Temperature Structure ◽  
Zero Temperature ◽  
High Angle ◽  
Grand Canonical

ABSTRACTA formalism for obtaining the zero-temperature structure of mono-component solids by simulated quenching in the grand-canonical ensemble is outlined. The structure of a high-angle twist grain boundary on the (110) plane of an fee metal is investigated. The lowest energy structure is found to have a density approximately 20% higher than the structure obtained from canonical-ensemble energy-minimization.

TEM Study of Secondary Grain Boundary Dislocations in Near-∑13, Near-∑17 and Near-∑29 [001] Twist Boundaries in Gold

1985 ◽  
Vol 43 ◽  
pp. 244-245
Author(s):  
S.E. Babcock
Keyword(s):  
Electron Microscopy ◽  
Grain Boundary ◽  
Boundary Structure ◽  
Ordered Structure ◽  
Boundary Dislocation ◽  
High Angle ◽  
Extensive Search ◽  
Grain Boundary Structure ◽  
Transmission Electron ◽  
Twist Boundaries

In 1970, an extensive search by transmission electron microscopy (TEM) for evidence of ordered structure in high-angle [001] twist boundaries helped to establish the credibility of the DSC/CSL description of grain boundary structure. In this work, square grids of line contrast were found in boundaries for which the twist misorientation (Θ) was very near the special Σ5+ Σ13 and Σ17 Θ. The lines ran parallel to the primitive translation vectors (b(1) and b(2)) of the appropriate low-Σ DSC lattice, and their spacing correlated well with the spacing predicted by Frank's formula for dislocations with Burgers vectors b(1) and b(2). The images were interpreted as secondary grain boundary dislocation (SGBD) networks. Only for the near-Σ5 case was g•b analysis carried out to show that the line contrast was characteristic of b= 1/10 <310> type screw SGBD's.

Grain boundary dislocation spirals in high-angle (001) twist boundaries in gold

1971 ◽  
Vol 24 (188) ◽  
pp. 469-474 ◽  
Author(s):  
T. Schober ◽  
R. W. Balluffi
Keyword(s):  
Grain Boundary ◽  
Boundary Dislocation ◽  
High Angle ◽  
Twist Boundaries

The Structure and Stability of Twist Boundaries in SrTiO3 First Principles

2002 ◽  
Vol 718 ◽  
Author(s):  
Roope K. Astala ◽  
Paul D. Bristowe
Keyword(s):  
Grain Boundary ◽  
Experimental Observation ◽  
First Principles ◽  
Chemical Potential ◽  
Computational Method ◽  
Structure And Stability ◽  
Limits Of Stability ◽  
Twist Boundaries

AbstractA first principles density funtional computational method has been used to investigate the atomic stucture and energy of various distinct forms of the σ = 5(001) twist grain boundary in SrTiO3. The study focuses on four non-stoichiometric geometries which are all found to be stable to be the most stable. The grain boundary energies are computed as a function of TiO2 chemical potential and these define the limits of stability. The computed volume expansions are consistent with experimental observation and the in plane relaxations lower the boundary symmetry.

Extraneous grain boundary dislocations in low and high angle (001) twist boundaries in gold

1971 ◽  
Vol 24 (187) ◽  
pp. 165-180 ◽  
Author(s):  
T. Schober ◽  
R. W. Balluffi
Keyword(s):  
Grain Boundary ◽  
High Angle ◽  
Twist Boundaries
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