Heat of Solution of Hydrogen in Aluminum

Abstract

AbstractThe heat of solution of hydrogen in aluminum is investigated accounting for both, the lattice dilation and its relaxation. The lattice contribution is evaluated using a linearly screened local model potential for the ions. The non‐linear screening in the density functional formalism along with the exchange and correlation corrections in the jellium model is used to evaluate the proton contribution. The dilation enhances the lattice contribution by about 12% and decreases the protonic contribution by about 5%. The relaxation energy is reduced by about 40% for the dilated lattice. Adding all the contributions, the heat of solution is found to be 20% larger for the dilated lattice than that for the undilated lattice. The calculated heat of solution is found in good agreement with the experimental value. Comparing the results with the calculations of Perrot and Rasolt, the spherical solid model correction is estimated and it is found that it further improves the results.