Computer Simulation of the 36.87° [001] {310} Symmetrical Tilt Grain Boundary Structure in B.C.C. Metals

1993 ◽  
Vol 179 (2) ◽  
pp. 329-336 ◽  
Author(s):  
J. Erhart ◽  
I. Trubelík
Keyword(s):  
Computer Simulation ◽  
Grain Boundary ◽  
Boundary Structure ◽  
Grain Boundary Structure ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary

Atomic structure of undoped Σ=5 symmetrical-tilt grain boundary in strontium titanate

1993 ◽  
Vol 51 ◽  
pp. 986-987
Author(s):  
V. Ravikumar
Keyword(s):  
Grain Boundary ◽  
Strontium Titanate ◽  
Atomic Structure ◽  
Processing Parameters ◽  
Boundary Region ◽  
Boundary Structure ◽  
Reference Structure ◽  
Structure Changes ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary

Strontium titanate is an important electroceramic material which, under appropriate processing and dopant additions exhibits both varistor and Grain Boundary Layer Capacitor (GBLC) behavior. The presence of electrically active grain boundaries is essential for obtaining these properties. The first step towards correlating the grain boundary structure to properties is to determine the detailed atomic structure of the boundary, which includes its geometric structure, chemistry and electronic structure. We present here our TEM investigation of the atomic structure of an undoped (“pristine”) symmetrical tilt grain boundary in SrTiO3. This provides the basic reference structure, changes to which can be studied as a function of doping and/or processing parameters, and correlated to electrical and dielectric properties.Self-supported TEM samples were made from bicrystals of SrTiO3 through the conventional sample preparation route. Fig. 1 shows a high resolution electron micrograph (Hitachi H9000) of a representative grain boundary region in the sample.

Computed Structures of [001] Symmetrical Tilt Boundaries in Covalently Bonded Materials

1985 ◽  
Vol 63 ◽  
Author(s):  
J. T. Wetzel ◽  
A. A. Levi ◽  
D. A. Smith
Keyword(s):  
Grain Boundary ◽  
Silicon Germanium ◽  
Computer Modelling ◽  
Field Potential ◽  
Boundary Structure ◽  
Bonded Materials ◽  
Grain Boundary Structure ◽  
Covalently Bonded ◽  
Tilt Boundaries ◽  
Symmetrical Tilt

ABSTRACTThe dependence of the structure of (210) and (310) symmetrical [001] tilt boundaries in silicon, germanium and diamond on the Keating covalent force field (potential) has been investigated by computer modelling. We have found that the sensitivity of grain boundary structure to variations of the Keating potential depends on the local atomic arrangement at the grain boundary.

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