Hi to everyone ,it my pleasure to be here toconnect the like thinking minds on this platform.
if anyone are doing modelling energy storage materials for a good techincal disscussion for the uplift the materials performance to next stage.i will be happy to disscuss and collaberate.
I would like to do materials modelling for Lithium ion battery electrode materials aswell as electrode and electrolyte interface,to understand more details to overcome the shortage of electrochemical performance.
I am interested in modeling energy storage materials because that is a major set back to renewable energy system in Africa due to cost.
I am trying to model a crystal with mixed atoms (eg As(x)Sb(1-x)). Quantum esprosso provides virtual crystal approximation code (virtual.x or virtual_v2.x) that enables one to combine two pseudopotentials as a single potential. However, this virtual atom needs to be created in a crystal structure (for quantum espresso input file) so as to recognize the combined pseudopotential. This has been a challenge to me and I believe having with me experts in this forum, I will have guidlines on how to go about this. Useful discussion about this will be greatly appreciated. Thank you all.
Please visit battery.vfab.org. The platform provides all simulation tools you need.
Thanks to all for here to have disscusion and colloberate to solvethe problems in energy storage materials
I am happy to find this group. Will be waiting for the fruitfull discussions.