Wanqi Qiu

Structural, electronic and magnetic properties of partially inverse spinel CoFe2O4: a first-principles study

Partially inverse spinel CoFe2O4, which may be prepared through various heat treatments, differs remarkably from the ideal inverse spinel in many properties. The structure of partially inverse spinel CoFe2O4 as well as its electronic and magnetic properties through a systemic theoretical calculation of (Co1−xFex)Tet (CoxFe2−x)OctO4 (x = 0, 0.25, 0.5, 0.75 and 1.0) have been investigated by the generalized gradient approximation (GGA) + U approach. It is found that the Co and Fe ions prefer their high spin configurations with higher spin moments at octahedral sites in all the studied cases, in line with experimental observations. The Co ions at the octahedral sites favour being far away from each other in the partial inverse spinels, which also show half metallicity at certain inversion degrees. (Some figures in this article are in colour only in the electronic version)

First-principles investigations of Zn (Cd) doping effects on the electronic structure and magnetic properties of CoFe2O4

The electronic structures and magnetic properties of spinel Co1-x Zn (Cd)xFe2O4 (x = 0.0, 0.25, 0.5, 0.75, and 1.0) have been studied systematically by the first-principles calculation. The optimized structures show that with increasing Zn (Cd) content the crystal lattice parameter increases by 1.47% (5.13%) when the Co ions are completely replaced by Zn (Cd) ions. The results also indicate that the magnetic moment of Co/Fe ion increases and the total spin magnetic moment linearly increases with the Zn (Cd) doping from 3.00 μB for x = 0.0 up to 10.00 μB for x = 1.0 per formula unit. The electronic distribution in the Co spin-down subband is highly localized for the crystal field splitting between t2g and eg levels in the Zn (Cd) doped CoFe2O4 compounds and the energy band moves downwards while doped with Zn (Cd). Meanwhile, the bandgap decreases with the increase of Zn (Cd) except where x = 1 and the spinel structure is half-metal at some degree of doping.

Effects of deposition parameters on microstructure and thermal conductivity of diamond films deposited by DC arc plasma jet chemical vapor deposition

Abstract The uniform diamond films with 60 mm in diameter were deposited by improved DC arc plasma jet chemical vapor deposition technique. The structure of the film was characterized by scanning electronic microcopy(SEM) and laser Raman spectrometry. The thermal conductivity was measured by a photo thermal deflection technique. The effects of main deposition parameters on microstructure and thermal conductivity of the films were investigated. The results show that high thermal conductivity, 10.0 W/(K·cm), can be obtained at a CH4 concentration of 1.5% (volume fraction) and the substrate temperatures of 880–920 °C due to the high density and high purity of the film. A low pressure difference between nozzle and vacuum chamber is also beneficial to the high thermal conductivity.

Preparation and characterization of diamond film on Cu substrate using Cu-diamond composite interlayer

Abstract Large area diamond films were fabricated on copper substrates by a multi-step process comprised of electroplating Cu–diamond composite layer on Cu substrate, plating a Cu layer to fix the protruding diamond particles, and depositing continuous diamond film on composite interlayer by hot-filament chemical vapor deposition (HFCVD). The interface characteristics, internal stress and adhesion strength were investigated by scanning electron microscopy, Raman analysis and indentation test. The results show that the continuous film without cracks is successfully obtained. The microstructure of the film is a mixture of large cubo-octahedron grains grown from homo-epitaxial growth and small grains with (111) apparent facets grown from lateral second nuclei. The improved adhesion between diamond film and substrate results from the deep anchoring of the diamond particles in the Cu matrix and the low residual stress in the film.

Structure and Electric Conduction in Pulsed Laser-Deposited ZnO Thin Films Individually Doped with N, P, or Na

N-, P-, and Na-doped ZnO films with c-axis orientation were produced by pulsed laser deposition using N2O or O2 as the reaction gas. The effects of deposition temperature and deposition pressure on the lattice structure, morphology, and electric conduction have been investigated. High gas pressure leads to large-sized grains with large grain barriers, which cause a reduced mobility. P acts as an acceptor and the number of compensating defects in the P-doped film is reduced under high O2 pressure. Na also acts as an acceptor, and the effects of high temperature on Na-doped films are encouraging as the solubility of the dopant is high. However, high temperature may cause less incorporation of N and P in the film. In the present work, p-type conduction has not been obtained in N- and P-doped films despite a wide range of processing parameters employed. Na-doped films display an increasing trend towards p-type films at high temperatures and high O2 pressures. These results provide an insight on how these dopants behave in ZnO films and indicate that the careful selection of the deposition conditions is necessary in order to obtain p-type films by pulsed laser deposition.

Microstructure and sliding wear behavior of pseudo-alloy PS45/CuAl8 composite coating sprayed by HVAA technique

A pseudo-alloy PS45/CuAl8 composite coating was sprayed on steel substrate by high-velocity activated arc spraying (HVAA) process. Its sliding wear behavior at room temperature was evaluated by M-2000 wear tester. For comparison, a single CuAl8 coating was also prepared and tested under the same conditions. It is found that the pseudo-alloy composite coating consists of α-Cu and γ-Ni metallic matrix phases together with homogenously distributed minor Al2O3, Cr2O3 oxide phases. Moreover, pseudo-alloy coating possesses much better sliding wear resistance than CuAl8 coating due to the enhanced hardness and microstructural homogenization. Fatigue wear and abrasive wear are responsible for the wear-down mechanism of the pseudo-alloy coating.