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Ab initio simulation of a tensile test in iron
Friák, Martin ; Šob, Mojmír ; Vitek, V.
A tensile test in ferromagnetic and nonmagnetic iron is simulated by ab initio electronic structure calculations using all-electron full potential linearized augmented plane wave method (FLAPW) within generalized gradient approximation (GGA). The theoretical tensile strength of ferromagnetic iron for [001] loading is determined and compared with that of other materials. The magnetic behavior of iron under tensile loading is studied in detail and compared with results for triaxial loading.
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