[CP2K-user] [CP2K:17188] What parameters can cp2k calculate to measure and compare the strength of interactions between different atoms in a melt?

[Sun Yiwei]

Hello everyone, I want to dope some Fe, P, Ca and other trace atoms into 
the Si melt, in order to study the strength of their interaction with the 
matrix Si atoms. For example, comparing the strength of the interaction 
between Si-P and Si-Fe atoms in the silicon melt to compare which trace 
elements are easier to separate from the silicon melt. So, what parameters 
can I calculate based on the electronic structure method to measure and 
compare the interactions between atoms? Such as density of states, ELF, 
etc., what else? thank you all![image: SiP400.jpg]

（Figure Si melt with trace element P）

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