Zobrazeno 1 - 10
of 57
pro vyhledávání: '"Plašienka, Dusan"'
Publikováno v:
Phys. Rev. Materials 2, 103601 (2018)
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are, however, still
Externí odkaz:
http://arxiv.org/abs/1804.09072
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard correctio
Externí odkaz:
http://arxiv.org/abs/1704.04917
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6 GPa exhibit
Externí odkaz:
http://arxiv.org/abs/1609.03066
Autor:
Šujan, Michal, Rybár, Samuel, Kováč, Michal, Bielik, Miroslav, Majcin, Dušan, Minár, Jozef, Plašienka, Dušan, Nováková, Petronela, Kotulová, Júlia
Publikováno v:
In Global and Planetary Change January 2021 196
Publikováno v:
J. Chem. Phys. 142, 154502 (2015)
We present results of \textit{ab initio} molecular dynamics study of a structural transformation occurring in hot liquid sulfur under high pressure, which corresponds to the chain-breakage phenomenon recently observed experimentally by Liu \textit{et
Externí odkaz:
http://arxiv.org/abs/1412.7220
Autor:
Plašienka, Dusan, Martoňák, Roman
Publikováno v:
J. Chem. Phys. 142, 094505 (2015)
The transformation pathway in high-pressure solid nitrogen from N$_2$ molecular state to polymeric cg-N phase was investigated by means of \textit{ab initio} molecular dynamics and metadynamics simulations. In our study, we observed a transformation
Externí odkaz:
http://arxiv.org/abs/1412.1246
Akademický článek
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Autor:
Plašienka, Dušan, Martoňák, Roman
Publikováno v:
Phys. Rev. B 85, 094112 (2012)
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring molecules we fi
Externí odkaz:
http://arxiv.org/abs/1404.0558
Autor:
Plašienka, Dušan, Martoňák, Roman
Publikováno v:
Phys. Rev. B 89, 134105 (2014)
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the high-pressure p
Externí odkaz:
http://arxiv.org/abs/1307.3854
Akademický článek
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