Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study

2018 ◽  
Vol 148 (6) ◽  
pp. 064501 ◽  
Author(s):  
Tomáš Bučko ◽  
František Šimko
Keyword(s):  
Ab Initio ◽  
Metal Cations ◽  
Ionic Structure ◽  
Alkaline Metal

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

2014 ◽  
Vol 118 (35) ◽  
pp. 7598-7612 ◽  
Author(s):  
Robin Chaudret ◽  
Nohad Gresh ◽  
Christophe Narth ◽  
Louis Lagardère ◽  
Thomas A. Darden ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Metal Cations ◽  
Proof Of Concept

scholarly journals Identification of promising chemical systems for the synthesis of new materials structure types: An ab initio minimization data mining approach

2013 ◽  
Vol 7 (1) ◽  
pp. 37-41 ◽  
Author(s):  
Dejan Zagorac ◽  
Johann Schön ◽  
Martin Jansen
Keyword(s):  
Ab Initio ◽  
Theoretical Work ◽  
Structure Type ◽  
Alkaline Metal ◽  
New Materials ◽  
Chemical Systems ◽  
Data Mining Approach ◽  
The Earth ◽  
Alkali Metal Halides ◽  
Binary Compounds

In this research we performed data exploring for binary compounds with elements from groups V, IV-VI, and III-VII, with the goal to identify chemical systems where the recently proposed ?5-5? structure type might be experimentally accessible. Among others, TlF, SnO, SnS, SnSe, GeS, GeSe, PbO, PbS, ZnO and ZnS, were chosen for the study. For each of these systems, a local optimization on ab initio level with the LDA functional was performed for the 5-5 structure type, plus other experimentally observed and theoretically proposed structure types, for comparison. Afterwards, the results were combined with earlier theoretical work involving the 5-5 structure in the earth alkaline metal oxides and the alkali metal halides. As a result, we suggest the GeSe and the ZnO systems as the most suitable ones for synthesizing the 5-5 structure type.

Effect of the Alkaline Metal Cations on the Electrical Conductivity of the Molten Cryolites (K3AlF6, Rb3AlF6, and Cs3AlF6)

2020 ◽  
Vol 65 (5) ◽  
pp. 2642-2648
Author(s):  
František Šimko ◽  
Jozef Priščák ◽  
Emília Kubiňáková ◽  
Michal Korenko
Keyword(s):  
Electrical Conductivity ◽  
Metal Cations ◽  
Alkaline Metal
Sign in / Sign up

Export Citation Format

Share Document