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Alloying effects of V on stability, elastic and electronic properties of TiFe2 via first-principles calculations

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Abstract

The alloying effects of V on structural, elastic and electronic properties of TiFe2 phase were investigated by the first-principles calculations based on the density functional theory. The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe2 to form the intermetallic Ti4Fe7(V). The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe2 would be improved with the addition of V. By discussing the percentage of elastic anisotropy, anisotropy in linear bulk modulus and directional dependence of elastic modulus, it is revealed that the anisotropy of TiFe2 and Ti4Fe7(V) is small. Finally, the density of states, charge density distribution and Mulliken population for TiFe2 and Ti4Fe7(V) were calculated, suggesting there is a mixed bonding with metallic, covalent and ionic nature in TiFe2 and Ti4Fe7(V) compounds. These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe2 is the weakened bonding of covalent feature between Ti and V atoms.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Shenyang Aerospace University, Shenyang, 110136, China

    Zhi-sheng Nong  (农智升) & Pu-chang Cui  (崔普昌)

  2. School of Materials Science and Engineering, Harbin Institute of Technology, Harbin, 150001, China

    Jing-chuan Zhu  (朱景川)

  3. School of Materials Science and Engineering, Liaoning University of Technology, Jinzhou, 121001, China

    Rong-da Zhao  (赵荣达)

Authors
  1. Zhi-sheng Nong  (农智升)
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  2. Pu-chang Cui  (崔普昌)
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  3. Jing-chuan Zhu  (朱景川)
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  4. Rong-da Zhao  (赵荣达)
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Correspondence to Zhi-sheng Nong  (农智升).

Additional information

Foundation item: Project(51401099) supported by the National Natural Science Foundation of China; Project(201501079) supported by the Doctor Startup Foundation of Liaoning Province, China

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Nong, Zs., Cui, Pc., Zhu, Jc. et al. Alloying effects of V on stability, elastic and electronic properties of TiFe2 via first-principles calculations. J. Cent. South Univ. 24, 1551–1559 (2017). https://doi.org/10.1007/s11771-017-3560-3

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  • DOI: https://doi.org/10.1007/s11771-017-3560-3

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