Performance of hybrid functional in linear combination of atomic orbitals scheme in predicting electronic response in spinel ferrites ZnFe2O4 and CdFe2O4
JOURNAL OF MATERIALS SCIENCE
Authors: Heda, N. L.; Panwar, Kalpana; Kumar, Kishor; Ahuja, B. L.
Abstract
Pure and hybrid density functional theory (DFT) schemes within linear combination of atomic orbitals (LCAO) have been employed to compute Mulliken population (MP), energy bands, density of states (DOS) and electron momentum densities (EMDs) of TMFe(2)O4 (TM = Zn and Cd). Pure DFT calculations were performed within local density and generalized gradient approximations, while Hartree-Fock exchange contribution is added to DFT for hybrid calculations (B3LYP and PBE0). To validate the performance of hybrid functionals, we have also performed EMD measurements using 661.65 keV gamma-rays from Cs-137 source. Chi-square test predicts an overall better agreement of experimental Compton profile data with LCAO-B3LYP scheme-based momentum densities leading to usefulness of hybrid functionals in predicting electronic and magnetic response of such ferrites. Further, LCAO-B3LYP-based majority- and minority-spin energy bands and DOS for ZnFe2O4 and CdFe2O4 predict semiconducting nature in both the compounds. In addition, MP data and equal-valence-electrondensity scaled EMDs show more covalent character of ZnFe2O4 than that of CdFe2O4. A reasonable agreement of magnetic moments of both the ferrites with available data unambiguously promotes use of Gaussian-type orbitals in LCAO scheme in exploring magnetic properties of such ferrites.
Weak Multiple Fault Detection Based on Weighted Morlet Wavelet-Overlapping Group Sparse for Rolling Bearing Fault Diagnosis
APPLIED SCIENCES-BASEL
Authors: Zhang, Wan; Ding, Yu; Yan, Xiaoan; Jia, Minping
Abstract
As one of the important parts of a mechanical transmission system, a rolling bearing often has multiple faults coexisting, and the mutual coupling between multiple faults poses a challenge for accurate diagnosis of rolling bearings. Aiming at the above problems, this paper proposes a weighted Morlet wavelet-overlapping group sparse (WOGS) algorithm for the multiple fault diagnosis of rolling bearings. On the basis of the overlapping feature of Morlet wavelet transform coefficients, a WOGS optimization model was initially constructed. Thereafter, the weight coefficients in the model were constructed by analyzing the impulse features of the signal. Thus, majorization-minimization was used to solve the optimization problem. A case study on weak multiple fault diagnosis of rolling bearings was performed to validate the effectiveness of the WOGS algorithm. Quantitative indexes are used to further discuss the extraction accuracies of different algorithms, and the results show that the proposed algorithm exhibits better performance than other algorithms.