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<div class="ContentPasted5">Dear professors,<br>
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<div>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
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(TixMo5-x)SiB2:</span> Mo5SiB2, (TiMo4)SiB2<span class="ContentPasted1" style="display: inline !important;">, (Ti2Mo3)SiB2</span><span class="ContentPasted2" style="display: inline !important;">, (Ti3Mo2)SiB2</span><span class="ContentPasted3 ContentPasted8" style="display: inline !important;">,
(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. </span>The DFT results show that the bulk modulus and atomization energy reduce with
the increasing Ti composition in the <span class="ContentPasted6" style="display: inline !important;">(TixMo5-x)SiB2 phase. </span></div>
<div><span class="ContentPasted3" style="display: inline !important;"><span style="background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted6">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?</span></span></div>
<div><span class="ContentPasted3" style="display: inline !important;"><span style="background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted6">Please help. Thank you.</span></span></div>
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<div>Best regards</div>
<div>Qingshan Dong</div>
<div class="ContentPasted7">Materials Science and Engineering <br class="ContentPasted7">
Northwestern University</div>
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