Lithium Hydroxide Phase Transition under High Pressure: An Ab Initio Molecular Dynamics Study

ChemPhysChem ◽

10.1002/cphc.200500272 ◽

2006 ◽

Vol 7 (1) ◽

pp. 141-147 ◽

Author(s):

Marco Pagliai ◽

Marcella Iannuzzi ◽

Gianni Cardini ◽

Michele Parrinello ◽

Vincenzo Schettino

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

High Pressure ◽

Ab Initio ◽

Lithium Hydroxide ◽

Ab Initio Molecular Dynamics ◽

Hydroxide Phase

Download Full-text

Phase transition of GeO2 crystal at high pressure: An ab initio molecular dynamics study

International Journal of Chemistry and Technology ◽

10.32571/ijct.725601 ◽

2020 ◽

Vol 4 (1) ◽

pp. 90-96

Author(s):

Sebahaddin ALPTEKİN

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

High Pressure ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

Download Full-text

Order-disorder phase transition and dissociation of hydrogen sulfide under high pressure: Ab initio molecular dynamics study

The Journal of Chemical Physics ◽

10.1063/1.3392673 ◽

2010 ◽

Vol 132 (16) ◽

pp. 164506 ◽

Author(s):

Liancheng Wang ◽

Fubo Tian ◽

Wanxiang Feng ◽

Changbo Chen ◽

Zhi He ◽

...

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

High Pressure ◽

Hydrogen Sulfide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Disorder Phase Transition

Download Full-text

Phase stability of CaSiO3 perovskite at high pressure and temperature: Insights from ab initio molecular dynamics

Physics of The Earth and Planetary Interiors ◽

10.1016/j.pepi.2005.12.007 ◽

2006 ◽

Vol 155 (3-4) ◽

pp. 260-268 ◽

Author(s):

Li Li ◽

Donald J. Weidner ◽

John Brodholt ◽

Dario Alfè ◽

G. David Price ◽

...

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Ab Initio ◽

Phase Stability ◽

Ab Initio Molecular Dynamics ◽

High Pressure And Temperature ◽

Casio3 Perovskite

Download Full-text

Pressure-induced phase transition of zinc-blende AlN: An ab initio molecular dynamics study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2008.08.007 ◽

2008 ◽

Vol 69 (11) ◽

pp. 2894-2897 ◽

Author(s):

Murat Durandurdu

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Download Full-text

Ab initio molecular dynamics study of high-pressure melting of beryllium oxide

Scientific Reports ◽

10.1038/srep04707 ◽

2014 ◽

Vol 4 (1) ◽

Author(s):

Dafang Li ◽

Ping Zhang ◽

Jun Yan

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Ab Initio ◽

Beryllium Oxide ◽

Ab Initio Molecular Dynamics ◽

Pressure Melting

Download Full-text

Pressure-induced phase transition in AlN: An ab initio molecular dynamics study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2009.02.060 ◽

2009 ◽

Vol 480 (2) ◽

pp. 917-921 ◽

Author(s):

Murat Durandurdu

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

Download Full-text

Insights from X-ray absorption/fluorescence spectroscopy and ab-initio molecular dynamics on concentration and complexa-tion of Zr and Hf in aqueous fluids at high pressure and temperature

Journal of Physics Conference Series ◽

10.1088/1742-6596/430/1/012122 ◽

2013 ◽

Vol 430 ◽

pp. 012122 ◽

Author(s):

M Wilke ◽

S Jahn ◽

C Schmidt ◽

J Dubrail ◽

K Appel ◽

...

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Fluorescence Spectroscopy ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

High Pressure And Temperature ◽

X Ray ◽

X Ray Absorption

Download Full-text

Structural phase transition of BeTe: an ab initio molecular dynamics study

Journal of Molecular Modeling ◽

10.1007/s00894-017-3422-9 ◽

2017 ◽

Vol 23 (9) ◽

Author(s):

Sebahaddin Alptekin

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Ab Initio ◽

Structural Phase Transition ◽

Structural Phase ◽

Ab Initio Molecular Dynamics

Download Full-text

Ab initio molecular dynamics simulation of pressure-induced phase transition in MgS

Russian Journal of Physical Chemistry A ◽

10.1134/s003602441708009x ◽

2017 ◽

Vol 91 (8) ◽

pp. 1408-1413

Author(s):

Ebru Begeç ◽

Sıtkı Eker ◽

Süleyman Bozdemir

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

Download Full-text

The pressure induced phase transition of confined water from ab initio molecular dynamics simulation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/16/49/004 ◽

2004 ◽

Vol 16 (49) ◽

pp. 8851-8859 ◽

Author(s):

Sheng Meng ◽

E G Wang ◽

Shiwu Gao

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Download Full-text