Investigating the solution and diffusion properties of hydrogen inα-Uranium by first-principles calculations

Understanding xenon and vacancy behavior in UO2, UN and U3Si2: a comparative DFT+Ustudy

“…The first definition is strongly recommended for physically-sound limits applications. 115,116 The chemical potential of U in its standard state α-U ( μ α-U U ) with U eff = 4 eV 117 is −6.87 eV, and the values of , and μ Si are predicted to be −4.93 eV, −8.31 eV and −5.41 eV, respectively. Three sets of chemical potentials, including standard reference, U-rich (hyper-stoichiometric with respect to U) and X-rich (hypo-stoichiometric with respect to U) states, are all considered.…”

Point Defects Stability, Hydrogen Diffusion, Electronic Structure, and Mechanical Properties of Defected Equiatomic γ(U,Zr) from First-Principles

“…But the introduction of leads to a peak near −6.0 eV. Such kind of peak in deep energy level has also been observed in doped α-U [ 52 ]. However, this peak does not appear in the H substitutional systems.…”

“…Before investigating the interaction between and , it is necessary to firstly study the stability of H impurity atoms, which is also of great interest to many nuclear materials [ 36 , 52 , 53 ]. Their stability is assessed by hydrogen solution energy.…”

Effect of strain on charge density wave order in α-U

“…On the other hand, the evaluation of the force and the related phonon mode in uranium, which is the shortcoming of the FP-LAPW method, is carried out using the PAW pseudopotential scheme. [36,[43][44][45][46] The FP-LAPW method is implemented in the WIEN2k code. [47] The cutoff parameter is R MT K MAX = 11.0, and the muffin-tin radius for the U atom is fixed at 2.45 Bohr.…”