Ab initio simulation of a tensile test in MoSi2 and WSi2


The tensile test in transition metal disilicides with C11b 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 MoSi2 and WSi2 for [001] loading is determined and compared with those of other materials.

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This research was supported by the Ministry of Education of the Czech Republic (Project No. ME-264), by the National Science Foundation-International Programs (Grant No. INT-96-05232). by the Grant Agency of the Academy of Sciences of the Czech Republic (Project No. A1010817), by the Grant Agency of the Czech Republic (Project No. 106/99/1178), and by the U.S. Department of Energy. Basic Energy Sciences (Grant No. DE-FG02-98ER45702). A part of this study has been performed in the framework of the COST Action P3 (Project No. OC P3.10). The use of the computer facility at the MetaCenter of the Masaryk University. Brno, and at the Boston University Scientific Computing and Visualization Center is acknowledged.

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Friák, M., Šob, M. & Vitek, V. Ab initio simulation of a tensile test in MoSi2 and WSi2. MRS Online Proceedings Library 646, 257–262 (2000). https://doi.org/10.1557/PROC-646-N4.8.1

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