Structural modelling of liquid ZrO2 and glassy B2O3 by using AB INITIO Molecular Dynamics method
| Data(s) |
20/08/2012
20/08/2012
2012
|
|---|---|
| Resumo |
Atomic structure of ZrO2 and B2O3 was investigated in this work. New data under extreme conditions (T = 3100 K) was obtained for the liquid ZrO2 structure. A fractional number of boron was investigated for glassy structure of B2O3. It was shown that it is possible to obtain an agreement for the fractional number between NMR and DFT techniques using a suitable initial configuration. |
| Identificador |
http://www.doria.fi/handle/10024/78630 URN:NBN:fi-fe201206145986 |
| Idioma(s) |
en |
| Palavras-Chave | #AB INITIO #molecular Dynamics #atomic structure #B2O3 #diboron trioxide #ZrO2 #zirconium dioxide #computer simulation #DFT theory #fractional number #Monte Carlo method |
| Tipo |
Master's thesis Diplomityö |
