Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.
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Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.