A first-principles study of β'F phase in magnesium-rare earth binary systems

Y. X. Liu, H. Liu, Y. M. Zhu, N. C. Wilson, J. F. Nie

Research output: Contribution to journalArticleResearchpeer-review

Abstract

The formation energies, elastic constants, moduli and electronic structures of the coherent β'F phase in eight different binary Mg-RE (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) systems are calculated systematically by a first-principles method, and the interfacial energies between the β'F phases and α-Mg matrix are also predicted. The results of these calculations indicate that for the alloys considered the β'F phase has a higher moduli than the α-Mg phase. In terms of electronic structure, charge density plots show that the electrons concentrate among the RE atoms and their neighboring Mg atoms, and the density of states reveal the overlapping of the p-orbitals of Mg atoms and d-orbitals of RE atoms. These observations suggest that strong intermetallic bonds formed between RE atoms and neighboring Mg atoms inside the β'F phases, which explains the shrinkage of the β'F phases in 11¯00α and 〈0001〉α directions and the higher stiffness of the β'F phases. The results also show that the rare earth systems in which β'F has been observed (RE = Nd, Sm and Gd) have lower interface formation energies than the other Mg-RE systems. A comparison of the β'F and β′ phases in the Mg-Gd system is also carried out to interpret experimental observations that, whilst these two phases can form simultaneously, the β'F phase is less frequently observed.

Original languageEnglish
Article number109126
Number of pages14
JournalComputational Materials Science
Volume170
DOIs
Publication statusPublished - 1 Dec 2019

Keywords

  • Elasticity
  • Electronic band structure
  • First-principles
  • Mg alloys

Cite this

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title = "A first-principles study of β'F phase in magnesium-rare earth binary systems",
abstract = "The formation energies, elastic constants, moduli and electronic structures of the coherent β'F phase in eight different binary Mg-RE (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) systems are calculated systematically by a first-principles method, and the interfacial energies between the β'F phases and α-Mg matrix are also predicted. The results of these calculations indicate that for the alloys considered the β'F phase has a higher moduli than the α-Mg phase. In terms of electronic structure, charge density plots show that the electrons concentrate among the RE atoms and their neighboring Mg atoms, and the density of states reveal the overlapping of the p-orbitals of Mg atoms and d-orbitals of RE atoms. These observations suggest that strong intermetallic bonds formed between RE atoms and neighboring Mg atoms inside the β'F phases, which explains the shrinkage of the β'F phases in 11¯00α and 〈0001〉α directions and the higher stiffness of the β'F phases. The results also show that the rare earth systems in which β'F has been observed (RE = Nd, Sm and Gd) have lower interface formation energies than the other Mg-RE systems. A comparison of the β'F and β′ phases in the Mg-Gd system is also carried out to interpret experimental observations that, whilst these two phases can form simultaneously, the β'F phase is less frequently observed.",
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A first-principles study of β'F phase in magnesium-rare earth binary systems. / Liu, Y. X.; Liu, H.; Zhu, Y. M.; Wilson, N. C.; Nie, J. F.

In: Computational Materials Science, Vol. 170, 109126, 01.12.2019.

Research output: Contribution to journalArticleResearchpeer-review

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AU - Liu, H.

AU - Zhu, Y. M.

AU - Wilson, N. C.

AU - Nie, J. F.

PY - 2019/12/1

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