Density functional theory study of the structural, mechanical and thermal conductivity of uranium dialuminide (UAl2)

Functional Property Evaluation of Crystalline Materials using Density Functional Theory: A Review

“…Ranasinghe et al [14] also performed DFT to obtain thermal properties of materials for uranium dialuminide (UAl2). Similar with the previous study [11], they have combined Boltzmann transport theory, however, now considering the phononic contributions.…”

“…For phonon dominant thermal conductivity calculations, by utilizing DFT, after obtaining phonon dispersion spectrum for the first Brillion zone, the energy of the phonons (𝐸 𝑝ℎ ) can be obtained by [14],…”

“…where, 𝑘 𝐵 is the Boltzmann constant and 𝜔 𝑞,𝜗 is the phonon vibration frequency with a wave vector 𝑞 and mode 𝑣. The phononic energy now can be utilized to calculate the phonon specific heat of the solid as [14],…”

“…After dispersion relations are obtained from DFT, they have associated Drude formula [13] to arrive at electrical conductivity, since, liquid sodium can be well fitted to the free electron gas approximation. Ranasinghe et al [14] used DFT to predict thermal conductivity and specific heat capacity due to phononic contributions. Similarly, dispersion spectrum is resolved by DFT and phonon density of states are utilized for further calculations.…”