First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

Zhu, Li; Friák, Martin; Dick, A.; Grabowski, Blazej; Hickel, Tilmann; Liot, F.; Holec, David; Schlieter, A.; Kühn, U.; Eckert, J.; Ebrahimi, Zohreh; Emmerich, Heike; Neugebauer, Jörg

doi:10.1016/j.actamat.2011.11.046

Cited by 42 publications

(10 citation statements)

References 37 publications

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“…This fact is in line with the link between mechanical and thermodynamic stability identified also in other systems when thermodynamically less stable phases possess also lower mechanical stability. This trend was shown in the case of Ti-Nb bcc alloys [ 42 ], different polymorphs of Ni

N [ 43 ], fcc alloys [ 44 ] or in the case of

5(210) grain-boundary interface states with different chemical compositions in Ni

(Al,Si) intermetallics [ 45 ].…”

Section: Discussionmentioning

confidence: 86%

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs

et al. 2018

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We use quantum-mechanical calculations to test a hypothesis of Glover et al. (J. Mag. Mag. Mater. 15 (1980) 699) that Co atoms in the Fe2AlCo compound have on average 3 Fe and 3 Co atoms in their second nearest neighbor shell. We have simulated four structural configurations of Fe2AlCo including the full Heusler structure, inverse Heusler polymorph and two other phases matching this idea. The highest thermodynamic stability at T = 0 K is indeed predicted for one of the phases with the distribution of atoms according to Glover and et al. However, small energy differences among three of the studied polymorphs lead to a disordered CsCl-structure-like (B2-like) phase at elevated temperatures. The fourth variant, the full Heusler phase, is predicted to be mechanically unstable. The global magnetic states are predicted to be ferromagnetic but local magnetic moments of Fe and Co atoms sensitively depend on the composition of the first and second coordination shells.

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N [ 43 ], fcc alloys [ 44 ] or in the case of

5(210) grain-boundary interface states with different chemical compositions in Ni

(Al,Si) intermetallics [ 45 ].…”

Section: Discussionmentioning

confidence: 86%

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs

et al. 2018

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“…In this model, randomness of atom distribution is introduced by emulating the correlation functions of an infinite random alloy within a finite supercell. The SQS model has been applied to many alloys, such as Cu–Pd systems [16], Ni–Pt and Cu–Au systems [17], Cu–Au, Ag–Au, Cu–Ag, and Ni–Au systems [18], Al–Cu–Mg–(Si) and Al–Zn–Mg systems [19], Mo–Nb, Ta–W, and Cr–Fe systems [20], seven hexagonal close-packed (hcp) binary alloys [21], Al(C, N) systems [22], and eutectic Al–Ti alloys [23, 24]. Those studies discussed the performance of the SQS model for the description of structural, electronic, and elastic properties.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures

Sahara

Emura

Seiichiro

et al. 2014

Science and Technology of Advanced Materials

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The electronic structures and structural properties of body-centered cubic Ti–Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti–Mo and Ti–Mo–Fe alloys were measured by hard x-ray photoelectron spectroscopy.The structural parameters and valence band photoelectron spectra were calculated using first-principles calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations.

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“…In this model, randomness of atom distribution is introduced by emulating the correlation functions of an infinite random alloy within a finite supercell. The SQS model has been applied to many alloys, such as Cu-Pd systems [16], Ni-Pt and Cu-Au systems [17], Cu-Au, Ag-Au, Cu-Ag, and Ni-Au systems [18], Al-Cu-Mg-(Si) and Al-Zn-Mg systems [19], Mo-Nb, Ta-W, and Cr-Fe systems [20], seven hexagonal closepacked (hcp) binary alloys [21], Ti 2 Al(C, N) systems [22], and eutectic Al-Ti alloys [23,24]. Those studies discussed the performance of the SQS model for the description of structural, electronic, and elastic properties.…”

Section: Introductionmentioning

confidence: 99%

Effects of Hexagonal BaTiO₃ Addition on Textured BaTiO₃ Thick Films Prepared by Screen Printing

Sakai

Futakuchi

2013

Jpn. J. Appl. Phys.

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The electronic structures and structural properties of body-centered cubic Ti-Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti-Mo and Ti-Mo-Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters and valence band photoelectron spectra were calculated using firstprinciples calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations.

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First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

Cited by 42 publications

References 37 publications

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs

First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures

Effects of Hexagonal BaTiO₃ Addition on Textured BaTiO₃ Thick Films Prepared by Screen Printing

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First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloys

Cited by 42 publications

References 37 publications

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs

First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures

Effects of Hexagonal BaTiO3 Addition on Textured BaTiO3 Thick Films Prepared by Screen Printing

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Effects of Hexagonal BaTiO₃ Addition on Textured BaTiO₃ Thick Films Prepared by Screen Printing