QUANTUM CALCULATIONS OF ENERGETICS OF RHENIUM CLUSTERS IN TUNGSTEN
Density functional theory was employed to explore the energetic properties of clusters up to size 2 of Re in W. While WW<111> is the most stable intrinsic dumbbell, ReW<110> is more stable than ReW<111>. However, when they are trapped by a substitutional Re (Re_s), ReW<111> becomes more stable than ReW<110>. In this case, the most stable configuration forms a ReWRe crowdion with the W atom in between the Re atoms. Simulations of a ReW[111] (dumbbell’s vector is from Re to W) approaching a Re_s along [111] indicate that the binding energy decreases from 0.83 eV at the first nearest neighbor (NN1) to 0.10 eV at NN3 and ~0 at NN4. In addition, while ReW<111> and ReW<110> are stable near a Re_s at NN1, the ReW<100> instantaneously rotates toward ReW<111>.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1327186
- Report Number(s):
- PNNL-SA-112371; AT2030110
- Resource Relation:
- Related Information: Fusion semiannual Progress Report for the Period Ending June 30, 2015, 58; DOE/ER-0313/58:266-271
- Country of Publication:
- United States
- Language:
- English
Similar Records
First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces
Molecular-dynamical calculations of irradiation-produced point defects in bcc metals