[Wien] Questions on bonding strength

[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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