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Ab initio simulation of a tensile test in MoSi2 and WSi2

Published online by Cambridge University Press:  21 March 2011

M. Friák ,
M. Šob  and
V. Vitek
M. Friák
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic, [email protected] Department of Solid State Physics, Faculty of Science, Masaryk University, Kotlářská 2, CZ-61137 Brno, Czech Republic
M. Šob
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic, [email protected]
V. Vitek
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, 3231 Walnut St., Philadelphia, PA 19104–6272, U. S. A.
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Abstract

The tensile test in transition metal disilicides with C113 structure is simulated by ab initio electronic structure calculations using full potential linearized augmented plane wave method (FLAPW). Full relaxation of both external and internal parameters is performed. The theoretical tensile strength of MOS12 and WSi2 for [001] loading is determined and compared with those of other materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 646 , 2000 , N4.8.1
Copyright
Copyright © Materials Research Society 2001

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References

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