Equilibrium Metal Vacancy Concentration in TiC and TaC
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资源简介：
"Ti1-xC1-y_energy_DFTdata" and "Ta1-xC1-y_energy_DFTdata" includes the energetics obtained from DFT simulations where the free energy of phonons were calculated using the harmonic approximation and the free energy of electrons were evaluated based on the electronic density of states
"Energetics-Vacancy-Formation-Binding" includes the formation energies of isolated vacancies and binding energies of vacancy clusters at different temperatures from 0K to 3000K
"Carbides-Equilibrium-Concentration-Data" includes the data of metal vacancy concentrations at thermodynamic equilibrium
创建时间：
2025-03-20
