[Wien] Questions on bonding strength

[Peter Blaha]

I guess nobody can answer this without detailed knowledge of the system.

Interestingly you replace Mo (6 valence electrons) by Ti (only 4).
Does Ti go on Mo1 or /and Mo2 sites ?

Are they all metallic / semiconducting ?

Plot (partial) DOS. Where is EF ? Compare differences ..., maybe support 
the analysis by electron densities (of certain energy ranges)...

Calculate Bader charges, charge transfer ?

Compare with the structural corresponding binaries like MoB2/TiB2; 
Mo3B2/Ti3B2, MoB/TiB, and  Mo/Ti Si compounds.

Am 25.01.2023 um 17:12 schrieb Qingshan Dong:
> Dear professors,
> 
> I am running wien version 21.1. I am studying the influence of Ti 
> addition on the bulk modulus and atomization energy in the 
> (TixMo5-x)SiB2 phases. There are 6 stable compounds in 
> (TixMo5-x)SiB2: Mo5SiB2, (TiMo4)SiB2, (Ti2Mo3)SiB2, (Ti3Mo2)SiB2, 
> (Ti4Mo)SiB2 and Ti5SiB2 from DFT convex hull and experimental studies. 
> They have the same crystal structure, but just with Mo substituted by Ti 
> in Mo5SiB2 (I4/mcm) phase. The DFT results show that the bulk modulus 
> and atomization energy reduce with the increasing Ti composition in the 
> (TixMo5-x)SiB2 phase.
> I want to find theoretical explanations, like why Ti addition reduces 
> the bulk modulus. I think this might be related to the bonding strength. 
> Do you have suggestions on this?
> Please help. Thank you.
> 
> 
> Best regards
> Qingshan Dong
> Materials Science and Engineering
> Northwestern University
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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