Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7880424 | Acta Materialia | 2015 | 10 Pages |
Abstract
We investigate grain boundaries (GBs) in W-25Â at.% Re alloys with special focus on the segregation of Re to the GBs and the changes in their cohesive properties that arise therefrom. Our simulations rely on density functional theory and a mean-field approximation, the virtual crystal approximation, to model the highly alloyed system. Based on a gamma-surface approach, the geometry of a wide range of GBs, including tilt, twist and mixed GBs, is obtained. Segregation energies are found to vary strongly between different segregation sites, with the strongest segregation energy amounting to â0.75 eVs. We show that bond-order parameters are able to identify strong segregation sites based on purely geometric information only. With a thermodynamic model based on a Bragg-Williams approach, the concentration of Re atoms is calculated as a function of GB character at 1913Â K and compared with atom probe experiments. The segregation levels are similar, with a trend towards higher segregation levels observed in the calculations for certain misorientation angles. Finally, Re alloying is found to lead to a general increase in the work of separation of the GBs, suggesting a reduction in the tendency for intergranular fracture.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Daniel Scheiber, Vsevolod I. Razumovskiy, Peter Puschnig, Reinhard Pippan, Lorenz Romaner,