Studies of magnetic interactions in Mn-doped β-Ga2O3 from first-principles calculations

The magnetic behavior of Mn-doped beta-Ga2O3 is Studied from first-principles calculations within the generalized gradient approximation method. Calculations show that ferromagnetic ordering is always favorable for configurations in which two Mn ions substitute either tetrahedral or octahedral sites, and the ferromagnetic ground state is also sometimes favorable for configurations where one Mn ion substitutes a tetrahedral site and another Mn ion substitutes an octahedral site. However, the configurations of the latter case are less stable than those of the former. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Studies of magnetic interactions in Ni-doped ZnO from first-principles calculations

The magnetic interactions in Ni-doped ZnO are calculated using GGA and GGA + U method of density functional theory. The following three cases: (i) Ni-doped ZnO, (ii) (Ni, Al)-codoped ZnO, and (iii) (Ni, Li)-codoped ZnO are studied. The ferromagnetic ordering is always favorable for the three cases within GGA method. However, the ferromagnetic state is sometimes favorable after treating within the method of GGA + U. The GGA underestimates the correlated interactions especially when the Ni ions align directly to each other. (C) 2007 Elsevier B.V. All rights reserved.

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

Studying the influence of substitutional elements on mechanical behavior of Alloy 718

In nickel-based superalloys, substitutional solute species have a strong impact on in service mechanical properties as well as on oxidation and corrosion resistances. In alloy 718, recent studies carried out by tensile tests highlighted the fact that refractory solute species are able to interact strongly with mobile dislocations during plastic deformation, generating dynamic strain ageing, and, in wide ranges of tests temperatures and strain rates, Portevin-Le Chatelier effect. The precise nature of the substitutional element responsible for such a dynamic interaction is still subject to debate. We addressed this question by means of mechanical spectroscopy studies of alloy 718 and various related alloys corresponding to monitored changes in the chemical composition. Only a single internal friction relaxation peak has been observed for all the studied alloys. By analyzing the damping behavior of these alloys at different imposed solicitation frequencies by sweeping a large temperatures range, the activation energies of the relaxation process and the type of mechanism involved have been determined. The process is a "Zener relaxation" in the alloys, i.e. a substitutional atoms dipole reorientation under applied stress. The results tend to prove that Niobium is not involved in the relaxation process whereas Molybdenum content seems to play an important role in the relaxation intensity.

Influences of CO2 laser annealing on mechanical and laser-induced damage properties of ZrO2 thin films

Zirconium dioxide (ZrO2) thin films were deposited on BK7 glass substrates by the electron beam evaporation method. A continuous wave CO2 laser was used to anneal the ZrO2 thin films to investigate whether beneficial changes could be produced. After annealing at different laser scanning speeds by CO2 laser, weak absorption of the coatings was measured by the surface thermal lensing (STL) technique, and then laser-induced damage threshold (LIDT) was also determined. It was found that the weak absorption decreased first, while the laser scanning speed is below some value, then increased. The LIDT of the ZrO2 coatings decreased greatly when the laser scanning speeds were below some value. A Nomarski microscope was employed to map the damage morphology, and it was found that the damage behavior was defect-initiated both for annealed and as-deposited samples. The influences of post-deposition CO2 laser annealing on the structural and mechanical properties of the films have also been investigated by X-ray diffraction and ZYGO interferometer. It was found that the microstructure of the ZrO2 films did not change. The residual stress in ZrO2 films showed a tendency from tensile to compressive after CO, laser annealing, and the variation quantity of the residual stress increased with decreasing laser scanning speed. The residual stress may be mitigated to some extent at proper treatment parameters. (c) 2007 Elsevier GmbH. All rights reserved.

Thermal-mechanical modeling of nodular defect embedded within multilayer coatings

The initiation of laser damage within optical coatings can be better understood by thermal-mechanical modeling of coating defects. The result of this modeling shows that a high-temperature rise and thermal stress can be seen just inside the nodular defect compared to surrounding coating layers. The temperature rise and thermal stress tend to increase with seed diameter. Shallower seed tend to cause higher temperature rise and greater thermal stress. There is a critical seed depth at which thermal stress is largest. The composition of the seed resulting from different coating-material emission during evaporation can affect the temperature rise and thermal stress distribution.