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 (dumbbell’s vector is from Re to W) approaching a Re_s along  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>.
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- Related Information: Fusion semiannual Progress Report for the Period Ending June 30, 2015, 58; DOE/ER-0313/58:266-271
- Oak Ridge National Lab, Oak Ridge, TN, United States(US).
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- Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
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- United States