Computer Modelling of Grain Boundaries by Use of Interatomic Potentials

1989 ◽  
pp. 25-33 ◽  
Author(s):  
H. Teichler
Keyword(s):  
Grain Boundaries ◽  
Computer Modelling ◽  
Interatomic Potentials

scholarly journals Oxygen vacancy segregation in grain boundaries of BaZrO3 using interatomic potentials

2013 ◽  
Vol 230 ◽  
pp. 27-31 ◽  
Author(s):  
Anders Lindman ◽  
Edit E. Helgee ◽  
B. Joakim Nyman ◽  
Göran Wahnström
Keyword(s):  
Oxygen Vacancy ◽  
Grain Boundaries ◽  
Interatomic Potentials

Computer Modelling of Grain Boundaries for Optimizing the Properties of Polycrystalline Metallic Materials

2009 ◽  
Vol 618-619 ◽  
pp. 207-214 ◽  
Author(s):  
Krzysztof Jan Kurzydlowski
Keyword(s):  
Corrosion Resistance ◽  
Grain Boundaries ◽  
Recent Progress ◽  
Computer Modelling ◽  
Metallic Materials ◽  
Grain Sizes

Grain boundaries significantly influence the properties of polycrystalline metallic materials, particularly with grain sizes in the nano-metre range. The effect of grain boundaries on plasticity, fracture and corrosion resistance is well documented experimentally. The aim of this paper is to show that recent progress in modelling of the role of grain boundaries in metallic materials offers new possibilities for optimizing their properties.

scholarly journals Electronic Effects on Grain Boundary Structure in Bcc Metals

1999 ◽  
Vol 589 ◽  
Author(s):  
Geoffrey H. Campbell ◽  
Wayne E. King ◽  
James Belak ◽  
John A. Moriarty ◽  
Stephen M. Foiles
Keyword(s):  
Crystal Structure ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Boundary Structure ◽  
Atomistic Simulations ◽  
Dominant Factor ◽  
Interatomic Potentials ◽  
Electronic Effects ◽  
Bcc Metals ◽  
Grain Boundary Structure

AbstractThe dominant factor in determining the atomic structure of grain boundaries is the crystal structure of the material, e.g. FCC vs. BCC. However, for a given crystal structure, the structure of grain boundaries can be influenced by electronic effects unique to the element comprising the crystal. Understanding and modeling the influence of electronic structure on defect structures is a key ingredient for successful atomistic simulations of materials with more complicated crystal structures than FCC. We have found that grain boundary structure is a critical test for interatomic potentials. To that end, we have fabricated the nominally identical Σ5 (310)/[001] symmetric tilt grain boundary in three different BCC metals (Nb, Mo, and Ta) by diffusion bonding precisely oriented single crystals. The structure of these boundaries have been determined by high resolution transmission electron microscopy. The boundaries have been found to have different atomic structures. The structures of these boundaries have been modeled with atomistic simulations using inter-atomic potentials incorporating angularly dependent d–state interactions, as obtained from Model Generalized Pseudopotential Theory. We report here new experimental and theoretical results for Ta

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