Symmetrical tilt grain boundaries in body-centred cubic transition metals: Anab initiolocal-density-functional study

2000 ◽  
Vol 80 (2) ◽  
pp. 351-372 ◽  
Author(s):  
T. Ochs ◽  
O. Beck ◽  
C. Elsässer ◽  
B. Meyer
Keyword(s):  
Transition Metals ◽  
Grain Boundaries ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Symmetrical Tilt

Density Functional Study of Tetraphenolate and Calix[4]arene Complexes of Early Transition Metals

2001 ◽  
Vol 40 (7) ◽  
pp. 1544-1549 ◽  
Author(s):  
Simona Fantacci ◽  
Antonio Sgamellotti ◽  
Nazzareno Re ◽  
Carlo Floriani
Keyword(s):  
Transition Metals ◽  
Density Functional ◽  
Functional Study ◽  
Arene Complexes ◽  
Density Functional Study ◽  
Early Transition

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

2014 ◽  
Vol 16 (28) ◽  
pp. 14514 ◽  
Author(s):  
M. Gruden-Pavlović ◽  
S. Stepanović ◽  
M. Perić ◽  
M. Güell ◽  
M. Swart
Keyword(s):  
Transition Metals ◽  
Spin State ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Ab-Initio Determination of the Atomic Structure of Symmetrical Tilt Grain Boundaries in BCC Transition Metals

1997 ◽  
Vol 492 ◽  
Author(s):  
C. Elsässer ◽  
O. Beck ◽  
T. Ochs ◽  
B. Meyer
Keyword(s):  
Transition Metals ◽  
Grain Boundary ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Density Functional ◽  
Local Density ◽  
High Symmetry ◽  
Many Body ◽  
Local Density Functional Theory ◽  
Symmetrical Tilt

ABSTRACTAtomistic simulations of grain-boundary structures in body-centered cubic transition metals have revealed that angle-dependent contributions to interatomic interactions are essential. Unfortunately, the results of presently available empirical many-body potentials are not yet always sufficiently reliable for quantitative theoretical predictions of grain-boundary structures, which are consistent with experimental observations, e.g. by high-resolution transmission electron microscopy.Ab-initio electronic-structure calculations based on the local-density-functional theory offer the possibility to determine accurately the microscopic structures of special, high-symmetry grain boundaries, which can be used as data bases for the improvement of empirical many-body potentials. Such ab-initio calculations, with a mixed-basis pseudopotential method and grain-boundary supercells, are presented for Σ5 (310) [001] 36.87° symmetrical tilt grain boundaries in Niobium and Molybdenum.

scholarly journals A density functional study of vacancy formation in grain boundaries of undoped α-alumina

2014 ◽  
Vol 69 ◽  
pp. 365-371 ◽  
Author(s):  
Takafumi Ogawa ◽  
Akihide Kuwabara ◽  
Craig A.J. Fisher ◽  
Hiroki Moriwake ◽  
Katsuyuki Matsunaga ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Density Functional ◽  
Vacancy Formation ◽  
Functional Study ◽  
Density Functional Study
Sign in / Sign up

Export Citation Format

Share Document