Publication details

Ideal tensile strength of Ni3Al and Fe3Al with D03 structure


LEGUT Dominik ŠOB Mojmír

Year of publication 2008
Type Article in Periodical
Magazine / Source Materials Science Forum
MU Faculty or unit

Faculty of Science

Field Solid matter physics and magnetism
Keywords ideal tensile strength; intermetallics; D03 structure; displacive phase transformations; magnetism
Description The ideal tensile strength along the [111] direction in the Fe3Al and Ni3Al intermetallic compounds with the D03 structure has been calculated from the first principles using the full-potential linearized augmented plane-wave method (FP LAPW) within the density functional theory (DFT). The strains corresponding to the maximum sustainable stresses in both materials were determined and compared. The behavior of atomic magnetic moments as a function of strain was analyzed. The tensile test simulations have been theoretically simulated employing both the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchangecorrelation potential.
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