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

Journal Article · Thu Mar 13 04:00:00 EDT 2014 · Journal of Physics: Condensed Matter, 26(13):Article No. 135004

DOI:https://doi.org/10.1088/0953-8984/26/13/135004· OSTI ID:1129344

Setyawan, Wahyu; Kurtz, Richard J.

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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1129344
• Report Number(s): PNNL-SA-92638; AT6020100
• Journal Information: Journal of Physics: Condensed Matter, 26(13):Article No. 135004, Journal Name: Journal of Physics: Condensed Matter, 26(13):Article No. 135004
• Country of Publication: United States
• Language: English

Related Subjects

Ab Initio
Density Functional
Fracture
Fusion
Grain Boundary Cohesion
Impurity
Tungsten