Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study
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چکیده
منابع مشابه
Typeset Using Revt E X 2
The structure and the electronic properties of a sodium tetrasilicate (Na2Si4O9) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method employed recently in a study of a silica glass [M. Benoit et al, Euro. Phys. J. B 13, 631 (2000)]. First we generated a NS4 glass by classical molecular-dynamics and then we took ...
متن کاملDesigning Si/si1−xgex Superlattices with Tailored Thermal Transport Properties
INTRODUCTION Si/Si1−xGex superlattices are promising candidates for thermoelectric energy conversion applications [1, 2], as the phonon transport through them can be inhibited while maintaining desirable electrical transport properties. No comprehensive experimental study has been performed to map the thermal conductivity design space accessible by Si/Ge nanocomposites. By using atomistic model...
متن کاملStructure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations
Ab initio Car-Parrinello molecular dynamics simulations were carried out to investigate the melt precursor of a modified phosphosilicate glass with bioactive properties, and to quench the melt to the vitreous state. The properties of the 3000 K liquid were extensively compared with those of the final glass structure. The melt is characterized by a significant fraction of structural defects smal...
متن کاملTypeset Using Revt E X
The structure and the electronic properties of a sodium tetrasilicate (Na2Si4O9) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method recently employed in a study of a silica glass [M. Benoit et al, Euro. Phys. J. B 13, 631 (2000)]. First we generated a NS4 glass by classical molecular-dynamics and then we took ...
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A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE) [Oeffner R D and Elliott S R 1998 Phys. Rev. B 58 14791]. We compare our results to experiments and previous simulations. In addition, an “ab initio” method, the ...
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تاریخ انتشار 2014