Comparative analysis of different preparation methods of chalcogenide glasses: Molecular dynamics structure simulations

Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different preparation methods. We applied a classical empirical three-body potential of selenium to describe the interactions between atoms. Our simulation shows that a significant difference can be observed in the homogeneities

Numerical Methods I.

A jegyzet az ELTE Informatikai Kar 2015. évi Jegyzetpályázatának támogatásával készült

Solutions to Problems of Numerical Methods I.

A jegyzet az ELTE Informatikai Kar 2015. évi Jegyzetpályázatának támogatásával készült

Photo-induced volume changes in selenium. Tight-binding molecular dynamics study

Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se$_8$ ring and helical Se chain) and glassy Se networks (containing 162 atoms) were carried out in order to analyse the photo induced instability inside the amorphous selenium. In the cluster systems after taking an electron from the highest occupied molecular orbital to the lowest unoccupied molecular orbital a bond breaking occurs. In the glassy networks photoinduced volume expansion was observed and at the same time the number of coordination defects changed significantly due to illumination

The contact binary VW Cephei revisited: surface activity and period variation

Context. Despite the fact that VW Cephei is one of the well-studied contact binaries in the literature, there is no fully consistent model available that can explain every observed property of this system. Aims. Our motivation is to obtain new spectra along with photometric measurements, to analyze what kind of changes may have happened in the system in the past two decades, and to propose new ideas for explaining them. Methods. For the period analysis we determined 10 new times of minima from our light curves, and constructed a new O$-$C diagram of the system. Radial velocities of the components were determined using the cross-correlation technique. The light curves and radial velocities were modelled simultaneously with the PHOEBE code. All observed spectra were compared to synthetic spectra and equivalent widths of the H$\alpha$ line were measured on their differences. Results. We have re-determined the physical parameters of the system according to our new light curve and spectral models. We confirm that the primary component is more active than the secondary, and there is a correlation between spottedness and the chromospheric activity. We propose that flip-flop phenomenon occurring on the primary component could be a possible explanation of the observed nature of the activity. To explain the period variation of VW Cep, we test two previously suggested scenarios: presence of a fourth body in the system, and the Applegate-mechanism caused by periodic magnetic activity. We conclude that although none of these mechanisms can be ruled out entirely, the available data suggest that mass transfer with a slowly decreasing rate gives the most likely explanation for the period variation of VW Cep.Comment: 13 pages, 18 figures, 9 tables, accepted for publication in Astronomy and Astrophysic

Structure and photo-induced volume changes of obliquely deposited amorphous selenium

Atomic scale computer simulations on structures and photo induced volume changes of flatly and obliquely deposited amorphous selenium films have been carried out in order to understand how the properties of chalcogenide glasses are influenced by their preparation method. Obliquely deposited a-Se thin films contain more coordination defects, larger voids than the flatly deposited ones. To model the photo induced volume changes the electron excitation and hole creation were treated independently within the framework of tight-binding formalism. Covalent and interchain bond breakings and formations were found. The obliquely deposited samples containing voids showed a wide spectrum of photo induced structural changes in microscopic and volume changes in macroscopic levels.Comment: 14 page