The remarkable mechanical properties of high-entropy alloys can be further improved by interstitial alloying. In this work we employ density functional theory calculations to study the solution energies of dilute carbon interstitial atoms in tetrahedral and octahedral sites in bcc HfNbTiVZr. Our results indicate that carbon interstitials in tetrahedral sites are unstable, and the preferred octahedral sites present a large spread in the energy of solution. The inclusion of carbon interstitials induces large structural relaxations with long-range effects. The effect of local chemical environment on the energy of solution is investigated by performing a local cluster expansion including studies of its correlation with the carbon atomic Voronoi volume. However, the spread in solution energetics cannot be explained with a local environment analysis only pointing towards a complex, long-range influence of interstitial carbon in this alloy.

Ti-V-based metal hydrides have decent overall performance as hydrogen storage materials, but V is expensive and it is therefore tempting to replace it by less expensive ferrovanadium containing about 20% Fe. In the present work we have investigated how Fe influences the structure and hydrogen storage properties of (Ti_0.7V_0.3)_1−zFe_z alloys with $\begin{array}{c}\hfill errortypecez\end{array}\in \{0,$ 0.03, 0.06, 0.1, 0.2, 0.3} using synchrotron radiation powder X-ray diffraction, thermogravimetric analysis, differential scanning calorimetry and manometric measurements performed in a Sieverts apparatus. The alloys form body-centered cubic (bcc) crystal structures for all considered values of z, and the addition of Fe causes the unit cell to contract. When exposed to hydrogen gas, the bcc alloys form face-centered cubic (fcc) hydrides if $\begin{array}{c}\hfill errortypecez\end{array}\le 0.1$ while other hydrogen-containing phases are formed for higher Fe-contents. The hydrogen capacities of the fcc hydrides at 20 bar are not significantly influenced by the addition of Fe and reach 3.2(3) wt% in (Ti_0.7V_0.3)_0.9Fe_0.1H_1.6(2). For higher Fe contents the hydrogen capacity is decreased. The absorption kinetics are fast and the reactions are complete within minutes when the alloys are exposed to 20 bar H₂ at room temperature. Increasing Fe content reduces the desorption enthalpy, onset temperature and activation energy.