The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide

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Authors

ŠOB Mojmír FRIÁK Martin

Year of publication 2009
Type Article in Periodical
Magazine / Source Intermetallics
MU Faculty or unit

Faculty of Science

Citation
Field Solid matter physics and magnetism
Keywords ab initio calculations; theoretical strength; bonding; molybdenum disilicide
Description Tensile test in MoSi2 with C11b structure along the [001] direction is simulated from first principles using the full-potential linearized augmented plane wave method. A full relaxation of all external and internal structural parameters is performed, and influence of each relaxation process on energetics, strength and behavior of interatomic bonds is investigated in detail. It turns out that for a correct description of the phenomena studied, as e.g. tension-compression asymmetry or the behavior of the interatomic bonds, full relaxation of all structural parameters must be performed.
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