作者
Daniel Scheiber, Vsevolod I Razumovskiy, Peter Puschnig, Reinhard Pippan, Lorenz Romaner
发表日期
2015/4/15
期刊
Acta Materialia
卷号
88
页码范围
180-189
出版商
Pergamon
简介
We investigate grain boundaries (GBs) in W–25 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 −0.75 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 1913 K and compared with atom probe …
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