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Title: Ab initio study of H, He, Li and Be impurity effect in tungsten Σ3{112} and Σ27{552} grain boundaries

Density functional theory calculations were performed to study the effects of H, He, Li and Be on the cohesion of W Σ3<110>{112} and Σ27<110>{552} grain boundaries (GBs). In Σ3, Li causes the strongest embrittlement, while in Σ27 it is He. In both GBs, H slightly reduces the cohesion. Compared to He and Li, H exhibits much stronger attractive binding with W that may inhibit subsequent segregation of Li and He to the GBs. In Σ3, Be decreases the cohesion. However, in Σ27, Be strengthens the cohesion in several interstitial positions by increasing the bonding across the interface or by inducing GB restructuring.
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Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physics: Condensed Matter, 26(13):Article No. 135004
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
Country of Publication:
United States
Fusion; Impurity; Tungsten; Grain Boundary Cohesion; Fracture; Density Functional; Ab Initio