Cohesive properties and electronic structure of Heusler L21-phase compounds Ni2XAl (X=Ti, V, Zr, Nb, Hf, and Ta)

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Abstract

The ternary (Heusler) L21-phase compounds Ni2XAl (group-IVA or -VA element X=Ti, V, Zr, Nb, Hf, and Ta) have been found to greatly increase the high-temperature creep strength of NiAl. We report here the cohesive properties and electronic structures of these potential high-temperature structural materials in both the Heusler L21 and the B2 phases determined by means of the all-electron total-energy self-consistent linear muffin-tin orbital method based on the local-density approximation. Our results show that the calculated equilibrium lattice constants of the L21-structure compounds are in very good agreement with experiment. For Ni2TiAl and Ni2VAl, the lattice constants are found to match that of NiAl (mismatch is 1.7% and 1.0%, respectively). But for the other four compounds, the mismatch is found to be larger (3.65.6%). The difference of the lattice constants in the B2 and the L21 structures, however, is very small (less than 1%). The formation energy is found to be consistently in favor of the L21 phase. The Ni d and X d hybridization contributes the most to the cohesion of these compounds whose stability is also made certain by the well-separated filled bonding and empty antibonding states in the density of states. The density of states of the B2 phase is quite similar to that of L21, but distinctions exist due to their structural differences. The rigid-band approximation is found to work well for these compounds.

Original languageEnglish
Pages (from-to)61-68
Number of pages8
JournalPhysical Review B
Volume45
Issue number1
DOIs
Publication statusPublished - 1992

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Lattice constants
Electronic structure
electronic structure
Local density approximation
creep strength
Tin
cohesion
energy of formation
approximation
tin
Creep
orbitals
Temperature
Electrons
electrons
Experiments
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Cohesive properties and electronic structure of Heusler L21-phase compounds Ni2XAl (X=Ti, V, Zr, Nb, Hf, and Ta). / Lin, W.; Freeman, Arthur J.

In: Physical Review B, Vol. 45, No. 1, 1992, p. 61-68.

Research output: Contribution to journalArticle

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abstract = "The ternary (Heusler) L21-phase compounds Ni2XAl (group-IVA or -VA element X=Ti, V, Zr, Nb, Hf, and Ta) have been found to greatly increase the high-temperature creep strength of NiAl. We report here the cohesive properties and electronic structures of these potential high-temperature structural materials in both the Heusler L21 and the B2 phases determined by means of the all-electron total-energy self-consistent linear muffin-tin orbital method based on the local-density approximation. Our results show that the calculated equilibrium lattice constants of the L21-structure compounds are in very good agreement with experiment. For Ni2TiAl and Ni2VAl, the lattice constants are found to match that of NiAl (mismatch is 1.7{\%} and 1.0{\%}, respectively). But for the other four compounds, the mismatch is found to be larger (3.65.6{\%}). The difference of the lattice constants in the B2 and the L21 structures, however, is very small (less than 1{\%}). The formation energy is found to be consistently in favor of the L21 phase. The Ni d and X d hybridization contributes the most to the cohesion of these compounds whose stability is also made certain by the well-separated filled bonding and empty antibonding states in the density of states. The density of states of the B2 phase is quite similar to that of L21, but distinctions exist due to their structural differences. The rigid-band approximation is found to work well for these compounds.",
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N2 - The ternary (Heusler) L21-phase compounds Ni2XAl (group-IVA or -VA element X=Ti, V, Zr, Nb, Hf, and Ta) have been found to greatly increase the high-temperature creep strength of NiAl. We report here the cohesive properties and electronic structures of these potential high-temperature structural materials in both the Heusler L21 and the B2 phases determined by means of the all-electron total-energy self-consistent linear muffin-tin orbital method based on the local-density approximation. Our results show that the calculated equilibrium lattice constants of the L21-structure compounds are in very good agreement with experiment. For Ni2TiAl and Ni2VAl, the lattice constants are found to match that of NiAl (mismatch is 1.7% and 1.0%, respectively). But for the other four compounds, the mismatch is found to be larger (3.65.6%). The difference of the lattice constants in the B2 and the L21 structures, however, is very small (less than 1%). The formation energy is found to be consistently in favor of the L21 phase. The Ni d and X d hybridization contributes the most to the cohesion of these compounds whose stability is also made certain by the well-separated filled bonding and empty antibonding states in the density of states. The density of states of the B2 phase is quite similar to that of L21, but distinctions exist due to their structural differences. The rigid-band approximation is found to work well for these compounds.

AB - The ternary (Heusler) L21-phase compounds Ni2XAl (group-IVA or -VA element X=Ti, V, Zr, Nb, Hf, and Ta) have been found to greatly increase the high-temperature creep strength of NiAl. We report here the cohesive properties and electronic structures of these potential high-temperature structural materials in both the Heusler L21 and the B2 phases determined by means of the all-electron total-energy self-consistent linear muffin-tin orbital method based on the local-density approximation. Our results show that the calculated equilibrium lattice constants of the L21-structure compounds are in very good agreement with experiment. For Ni2TiAl and Ni2VAl, the lattice constants are found to match that of NiAl (mismatch is 1.7% and 1.0%, respectively). But for the other four compounds, the mismatch is found to be larger (3.65.6%). The difference of the lattice constants in the B2 and the L21 structures, however, is very small (less than 1%). The formation energy is found to be consistently in favor of the L21 phase. The Ni d and X d hybridization contributes the most to the cohesion of these compounds whose stability is also made certain by the well-separated filled bonding and empty antibonding states in the density of states. The density of states of the B2 phase is quite similar to that of L21, but distinctions exist due to their structural differences. The rigid-band approximation is found to work well for these compounds.

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