Affiliation:
1. University of Science and Technology Beijing
Abstract
First-principles method has been used to study the intrinsic brittlement of Mo3Si. The crystal constants, formation energy, cohesive energy, electronic structure, elastic constants of Mo3Si were calculated. The results were in good agreement with experiment data. Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms, which arrange perpendicularly each other, leads to embrittlement of Mo3Si.
Publisher
Trans Tech Publications, Ltd.
Subject
Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science
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