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Si-doping effect on bonding nature and elasticity of AlMB14 with M=Li, Mg and Na
Ryoji Sahara, Toetsu Shishido, Akiko Nomura, Kunio Kudo, Shigeru Okada, , Kazuo Nakajima, Yoshiyuki Kawazoe
Published in
Volume: 176
Issue: 1
We study the effects of Si doping on the bonding nature and elastic properties of AlMB14 compounds having B12 icosahedral clusters with M Li, Mg and Na, by means of ab initio calculations. We find that Si substitution leads to a decrease in the cohesive energy as well as in the values of the bulk, shear and Young's moduli. {\textcopyright} 2009 IOP Publishing Ltd.
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