Figure 3. Formation enthalpy ∆𝐻cp of ordered (◊) and disordered (□) B-vacancies in MB2-x as well as mean field free energy ∆𝐺cp at 1000 K (○) for a disordered vacancy distribution using Eq. 2 and 3, as a function of B-vacancy concentration x for M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W. Negative values indicate favored B-vacancy formation. ∆𝐻cp and ∆𝐺cp is calculated using Eq. 2 and 3, respectively. The inset in panel (d) shows the monovacancy formation energy 𝐸vac f of B in MB2-x as function of M in group VI, V, and VI.
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