A.T. Al-Motasem

Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy–copper clusters in bcc-Fe

The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T = 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe-Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy-copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.

Photoinduced effects on the optical constants of a-Ge–Se–Bi chalcogenide glassy thin films

In addition to the conversion from p-type to n-type conductivity that occurs in Ge–Se–Bi thin films when Bi is incorporated in a certain concentration. We found that, when these films were illuminated to UV light, after being annealed at glass transition temperature T g, the photobleaching is dominant for Ge20Se80−x Bi x (x=0, 2.5, and 5 at.%), while for Ge20Se72.5Bi7.5 photodarkening is dominant. The photoinduced changes in the optical constants were studied. The refractive index (n) has been analysed according to the Wwmple–DiDominico single oscillator model and the values of E o and E d for exposed and unexposed films were determined, respectively. The photostructural effects were discussed in the light of single–double well model proposed by Tanaka and chemical bond approach.