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Molecular dynamics simulation of zirconia melting

100%
Davis S., Belonoshko A., Rosengren A., Duin A., Johansson B.
Open Physics
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2010
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vol. 8
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issue 5
789-797
EN
The melting point for the tetragonal and cubic phases of zirconia (ZrO2) was computed using Z-method microcanonical molecular dynamics simulations for two different interaction models: the empirical Lewis-Catlow potential versus the relatively new reactive force field (ReaxFF) model. While both models reproduce the stability of the cubic phase over the tetragonal phase at high temperatures, ReaxFF also gives approximately the correct melting point, around 2900 K, whereas the Lewis-Catlow estimate is above 6000 K.
2
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Topliwość tektytów

100%
Brachaniec T., Szopa K., Krzykawski T., Broszkiewicz A., Szczyrba M.
Acta Societatis Metheoriticae Polonorum
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2014
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vol. 5
21-24
EN
In this paper, results of melting experiment of tektites are presented. Tektites from four strewnfields: North American, Central European, Ivory Coast and Australasian were used. The fragments of investigated tektites were heated in oxide atmosphere in 1100oC in two time intervals: 5 and 120 minutes. The temperature of 1100oC is too low for completely melting of the studied material despite to heating in the same conditions but in small area (eg. in a spot).
3
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Osady molasowe źródłem mołdawitów

88%
Brachaniec T., Szopa K., Szczyrba M.
Acta Societatis Metheoriticae Polonorum
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2014
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vol. 5
25-29
EN
Moldavite are result of melting and mixing of ejecta Cenozoic deposits from Ries crater. The Czech moldavites have different Al, Ca and Si content in contrast to tektites from Lusatian area. Differences in chemical composition of moldavites are caused by local interbedded layers of Tertiary Obere Süâwasser Molasse, which are represented by: quartz sands and limestons with clays.
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Phase transitions in the adsorbed molecular chains

75%
Lykah V., Syrkin E.
Open Physics
|
2005
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vol. 3
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issue 1
61-68
EN
Rotational excitations of molecular adsorbed layers are studied theoretically. Nonlinear dynamical equations are obtained with accounting of quadrupolar interactions between molecules and freezing of translational degrees of freedom. The equilibrium positions of the molecules are found to be experimentally observed structures with alternating rotational ordering of planar rotors along the direction to the nearest neighbor (for linear or square structures) under low temperature. Dynamical analysis gives an integral of motion (energy) of the chain that in the long-wave limit leads consequently to the existence of four phases. The first one corresponds to oscillations near equilibrium ordered states. The second phase corresponds to low-energy rotational excitations along ‘valleys’ (easy directions in the effective potential) that do not destroy strong correlations between molecules while structural data can show rotational disorder (melting). The third phase corresponds to an energy that is enough to travel between ‘valleys’; only some ‘islands’ in the angle space are forbidden. Complete destruction of correlation when the energy is over the peaks of the effective potential corresponds to the fourth phase. Therefore rotational melting is a complex phenomenon that has several stages.
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