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Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al
(MDPI, 2020-11-01)We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of ... -
The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Al
(MDPI, 2021-08-02)We performed a quantum mechanical study of segregation of Cu atoms toward antiphase boundaries (APBs) in Fe3Al. The computed concentration of Cu atoms was 3.125 at %.The APBs have been characterized by a shift of the lattice ...