Phase stability and cohesive properties of Ti–Zn intermetallics: First-principles calculations and experimental results

Ghosh, Gautam; Delsante, S.; Borzone, G.; Asta, Mark; Ferro, R.

doi:10.1016/j.actamat.2006.04.038

Cited by 93 publications

(54 citation statements)

References 61 publications

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“…The crystal chemistry of Zn-Ti intermetallics has been summarized by Vassilev et al 20 , and L1 2 -Zn 3 Ti is known to be stable at low temperature, while the tetragonal structures DO 22 and DO 23 have not been observed. Consistent with these observations, we find that L1 2 -Zn 3 Ti is the ground state structure whereas DO 22 and DO 23 have significantly higher energies 21 . It is noteworthy that unlike the Al 3 Ti system, DO 22 -Zn 3 Ti is far less stable compared to DO 23 -Zn 3 Ti.…”

Section: A Structural Properties and Phase Stability Of Al3ti And Zn3tisupporting

confidence: 79%

First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures

Ghosh

Walle

Asta

2007

J Phs Eqil and Diff

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The thermodynamic and mechanical stabilities of the Al3Ti-Zn3Ti pseudobinary alloy system is investigated from first-principles through density-functional theory calculations within the generalized gradient approximation. Both supercells calculations and sublattice cluster expansion methods are used to demonstrate that the addition of Zn to the Al sublattice of Al3Ti stabilizes the cubic L12 structure relative to the tetragonal DO22 and DO23 structures. This trend can be understood in terms of a simple rigid-band picture in which the addition of Zn modifies the effective number of valence electrons that populate bonding and anti-bonding states. The calculated zero-temperature elastic constants show that the binary end members are mechanically stable in all three ordered phases. These results point to a promising way to cost effectively achieve the stabilization of L12 precipitates in order to favor the formation of a microstructure associated with desirable mechanical properties.

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Section: A Structural Properties and Phase Stability Of Al3ti And Zn3tisupporting

confidence: 79%

First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures

Ghosh

Walle

Asta

2007

J Phs Eqil and Diff

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“…(2) and (3) In Gd, the highest values of anisotropic components f l, (p) are achieved by f 6,0 (p) and f 6,6 (p) -see Fig. 1 of Ref.…”

Section: Original Papermentioning

confidence: 99%

“…Isotropic distributions f 0 (p) (f(p) averaged over angles (,)) are used in calculating many physical properties, e.g. the specifi c heat and Debye temperature [1,[3][4][5][6][7] and density of states in disorder systems [8,9], or (in some particular cases) in probing electron momentum densities via angular correlation of annihilation radiation (ACAR) [10,11], Compton scattering [12][13][14][15][16][17][18][19][20][21][22], and Doppler broadening spectra [23].In the previous paper, devoted to the cubic structures [24], we showed that for calculating the isotropic component, the common procedure of applying high symmetry directions (HSD) is the worst choice (the same occurs for the anisotropic components). In this paper, similar considerations are performed for the hcp structure, although obtained results may be generalized on all structures with the unique R-fold axes.…”

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confidence: 99%

Isotropic distributions in hcp crystals

Kontrym‐Sznajd

2015

Nukleonika

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This paper is devoted to the studies of the isotropic average of quantities in the momentum space having the full symmetry of the Brillouin zone. Such quantities, denoted here as f(p), can be expressed as a series of lattice harmonics F l, (,) of an appropriate symmetry [1,2] (1) where  distinguishes harmonics of the same order and (,) are the azimuthal and polar angles of the direction p with respect to the reciprocal lattice coordinate system. Isotropic distributions f 0 (p) (f(p) averaged over angles (,)) are used in calculating many physical properties, e.g. the specifi c heat and Debye temperature [1,[3][4][5][6][7] and density of states in disorder systems [8,9], or (in some particular cases) in probing electron momentum densities via angular correlation of annihilation radiation (ACAR) [10,11], Compton scattering [12][13][14][15][16][17][18][19][20][21][22], and Doppler broadening spectra [23].In the previous paper, devoted to the cubic structures [24], we showed that for calculating the isotropic component, the common procedure of applying high symmetry directions (HSD) is the worst choice (the same occurs for the anisotropic components). In this paper, similar considerations are performed for the hcp structure, although obtained results may be generalized on all structures with the unique R-fold axes. For such structures with R = 6, 4, and 3 (hcp, tetragonal, and trigonal symmetry, respectively), the lattice harmonics having the full symmetry of the Brillouin zone have a very simple form: Isotropic distributions in hcp crystalsGrażyna Kontrym-Sznajd Abstract. Some anisotropic quantities in crystalline solids can be determined from their knowledge along a limited number of sampling directions. The importance of the choice of such directions is illustrated on the example of estimating, from angular correlation of annihilation radiation data, the isotropic electron momentum density in Gd.

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“…(1) Fig. 1 ((such directions were also proposed by Miasek [11] and the 6 directional set was applied in Refs [49][50][51][52]). …”

Section: Cubic Structuresmentioning

confidence: 99%

How to estimate isotropic distributions and mean values in crystalline solids

Kontrym‐Sznajd

Dugdale

2015

J. Phys.: Condens. Matter

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Abstract:The concept of special directions in the Brillouin zone and the applicability of Houston's formula (or its extended versions) to both theoretical and experimental investigations are discussed. We propose some expressions to describe the isotropic component in systems having both cubic and non-cubic symmetry.This results presented have implications for both experimentalists who want to obtain average properties from a small number of measurements on single crystals, and for theoretical calculations which are to be compared with isotropic experimental measurements, for example coming from investigations of polycrystalline or powder samples.

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Phase stability and cohesive properties of Ti–Zn intermetallics: First-principles calculations and experimental results

Cited by 93 publications

References 61 publications

First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures

First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures

Isotropic distributions in hcp crystals

How to estimate isotropic distributions and mean values in crystalline solids

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