DFT calculations of structural, magnetic and thermal properties of C15, C14 and C36 Laves phases in Fe-Nb-Zr

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• 作者：L. Rabahi^a ; ^b ; ^{rabahil@yahoo.fr} ; B. Alili^a ; D. Bradai^a ; T. Grosdidier^c ; A. Kellou^c ; ^d
• 关键词：Laves phases ; Magnetism ; Thermal properties ; DFT ; Quasi-harmonic Debye model
• 刊名：Intermetallics
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：83
• 期：Complete
• 页码：92-100
• 全文大小：899 K
• 卷排序：83

文摘

Ferrimagnetic state is favorable in C36-Fe2Nb. Ferromagnetic C14 undergoes a magnetic transition from low to high ferromagnetic state under pressure. Second phase transition in Fe2Nb from C36 to C14 under pressure of 15 Gpa. Coexistence of C15, C14 and C36 phases at low and high temperatures. Nb/Zr ratio governs stability and ferro/antiferromagnetic/ferrimagnetic couplings of Fe-Zr-Nb.