Si-doping effect on bonding nature and elasticity of AlMB<sub>14</sub> with M=Li, Mg, and Na
Ryoji Sahara; Toetsu Shishido; Akiko Nomura; Kunio Kudo; Shigeru Okada; Vijay Kumar; Kazuo Nakajima; Yoshiyuki Kawazoe
Журнал:
Journal of Physics: Conference Series
Дата:
2009-06-01
Аннотация:
We study the effects of Si doping on the bonding nature and elastic properties of AlMB<sub>14</sub> compounds having B<sub>12</sub> 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.
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