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Ab initio calculation shows that the BCC NbH x (0 ≤ x ≤ 0.5) structure with H at tetrahedral(T) site is the most thermodynamically stable one among all the BCC, FCC, and HCP phases, and its negative heat of formation decreases linearly with the increase of H composition. Calculation also reveals that the elastic moduli of BCC(T) NbH x phases all increase with the increase of H composition,...
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