Grain Boundary Structure and Chemistry

Vítek, V.; Yan, Min

doi:10.1007/978-1-4613-1215-4_2

Cited by 7 publications

(2 citation statements)

References 108 publications

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“…To guarantee that this additional term does not spoil the properties of fcc AI, it is introduced only at distances smaller than the nearest-neighbour distance in pure Al. The AI-AI pair potential therefore reads as (2) where RO is set t o 2.77 A. CA, is used as a parameter in the fitting procedure. The other fitting parameters are the same as in [l].…”

Section: Modelmentioning

confidence: 99%

“…We found three sets of empirical interatomic potentials which were explicitly fitted to the properties of NiAl. The first potential from Yan and Vitek [2] employs the FinnisSinclair form [3] To study cracks, grain boundaries and dislocations in B2 NiAl at the atomic level we need a potential which reproduces not only the crystal structure, the bulk properties and the elastic constants of NiAl, but also behaves sensibly under large deformation. As the mechanical properties are our main concem, we focus our attention on comparison with firstprinciples data for large deformations.…”

Section: Introductionmentioning

confidence: 99%

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An empirical interatomic potential for B2 NiAl

Ludwig

Gumbsch

1995

Modelling Simul. Mater. Sci. Eng.

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A new empirical interatomic potential is developed for 82 NiAl within the embedded atom formalism. The potential has been determined by fitting to known bulk structural and elastic properties as well as first-principles data for large shahs. We essentially follow the route of Rao et nl in 1991 in developing the potential but increase our data bast for NiAl considerably.Extensive testing shows that our new potential removes inadequacies of earlier potentials and shows excellent overall agreement with experimental data and first-principles calculations. The new potential for the first time correctly reproduces the generation of the constitutional point defects as well as the deformation behaviour at large strains.

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Section: Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

An empirical interatomic potential for B2 NiAl

Ludwig

Gumbsch

1995

Modelling Simul. Mater. Sci. Eng.

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A General Model for the Ductility of Intermetallics Applied to Fe-Co Alloys

Everhart,

Newkirk

2024

Metall Mater Trans A

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The mechanical properties, specifically ductility, of high performing soft magnets such as Fe-Co alloys are a limiting factor to their broader use in a number of systems. The understanding of the mechanical robustness in these materials is currently insufficient to be able to support the growing interest in applications such as magnetic shielding or electric motors. Fe-Co alloys provide the highest commercially available magnetic saturation and high magnetic permeability but have very poor ductility. The addition of vanadium to these alloys has allowed for significant commercialization and some ductility improvements, but the fundamental reasons for the observed improvements are not well understood. In most published work on mechanical properties in these alloys, the precise chemistry of the alloys investigated, often a critical aspect of intermetallics, is not reported or controlled and thermal history is unclear. This work creates a ductility model that is sensitive to changes in chemistry and can predict relative strain to failure as well as brittle fracture mode for intermetallics and is applied to Fe-Co alloys. Through the application of density functional theory (DFT), this model identifies defect stabilities, anti-phase boundary (APB) energies, the energy necessary to cross-slip, and cleavage energies and combines them through energetic competition to determine a relative failure strain. The model correctly predicts ductility improvements with the addition of vanadium as well as the transition from intergranular to transgranular cleavage, though more precise experiments are necessary to appropriately validate the various improvements observed.

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Solute segregation at ordered grain boundaries

Lejček

Schneeweiss

2001

Surface Science

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Grain Boundary Structure and Chemistry

Cited by 7 publications

References 108 publications

An empirical interatomic potential for B2 NiAl

An empirical interatomic potential for B2 NiAl

A General Model for the Ductility of Intermetallics Applied to Fe-Co Alloys

Solute segregation at ordered grain boundaries

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