Ab initio study of H, He, Li and Be impurity effect in tungsten Σ3{112} and Σ27{552} grain boundaries
Journal Article
·
· Journal of Physics: Condensed Matter, 26(13):Article No. 135004
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 Lab. (PNNL), Richland, WA (United States)
- 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
Similar Records
AB INITIO STUDY OF GRAIN BOUNDARY PROPERTIES OF TUNGSTEN ALLOYS
Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study
Atomistic Simulations of Helium Clustering and Grain Boundary Reconstruction in Alpha-Iron
Book
·
Tue Apr 17 00:00:00 EDT 2012
·
OSTI ID:1129344
Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study
Journal Article
·
Wed Jul 15 00:00:00 EDT 2015
· Acta Materialia
·
OSTI ID:1129344
+4 more
Atomistic Simulations of Helium Clustering and Grain Boundary Reconstruction in Alpha-Iron
Journal Article
·
Thu Jan 01 00:00:00 EST 2015
· Acta Materialia, 82:275-286
·
OSTI ID:1129344
+1 more