Microstructure, crystal structure and mechanical properties of the new ternary intermetallic alloy phase Zr2TiAl

Sornadurai, D.; Sastry, V. Sankara; Paul, V. Thomas; Flemming, R. L.; Jose, Feby; Ramaseshan, R.; Dash, S.

doi:10.1016/j.intermet.2012.01.027

Cited by 9 publications

(12 citation statements)

References 12 publications

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“…The calculated lattice parameter (a) and bulk modulus values using the Birch-Murnaghan equation of state are given in Table 1. The calculated lattice parameter is in good agreement with the experiment [17]. Sieberer et.…”

Section: Ground State Propertiessupporting

confidence: 85%

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Evidence for the antiferromagnetic ground state of Zr₂TiAl: a first-principles study

Reddy

Kanchana

Vaitheeswaran

et al. 2017

J. Phys.: Condens. Matter

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A detailed study on the ternary Zr-based intermetallic compound ZrTiAl has been carried out using first-principles electronic structure calculations. From the total energy calculations, we find an antiferromagnetic L1-like (AFM) phase with alternating (1 1 1) spin-up and spin-down layers to be a stable phase among some others with magnetic moment on Ti being 1.22 [Formula: see text]. The calculated magnetic exchange interaction parameters of the Heisenberg Hamiltonian and subsequent Heisenberg Monte Carlo simulations confirm that this phase is the magnetic ground structure with Néel temperature between 30 and 100 K. The phonon dispersion relations further confirm the stability of the magnetic phase while the non-magnetic phase is found to have imaginary phonon modes and the same is also found from the calculated elastic constants. The magnetic moment of Ti is found to decrease under pressure eventually driving the system to the non-magnetic phase at around 46 GPa, where the phonon modes are found to be positive indicating stability of the non-magnetic phase. A continuous change in the band structure under compression leads to the corresponding change of the Fermi surface topology and electronic topological transitions (ETT) in both majority and minority spin cases, which are also evident from the calculated elastic constants and density of state calculations for the material under compression.

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Section: Ground State Propertiessupporting

confidence: 85%

“…Recently, Zr-rich ternary intermetallic compound Zr 2 TiAl has been synthesized by Sornadurai et al using the arc-melting, vacuum annealing technique. [17] However, no further experimental or theoretical studies have been conducted for Zr 2 TiAl. These points are the main motivation of this investigation.…”

Section: Introductionmentioning

confidence: 99%

Evidence for the antiferromagnetic ground state of Zr₂TiAl: a first-principles study

Reddy

Kanchana

Vaitheeswaran

et al. 2017

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

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“…Some of the binary phases show large solid solubility ranges for the third element and two ternary compounds, Ti 2 AlZr [51][52][53] and Zr 2 TiAl, [54] have been reported which actually could be ordered structures within the wide homogeneity range of b(Ti,Zr).…”

Section: Phasesmentioning

confidence: 99%

Critical Assessment of the Al-Ti-Zr System

Kahrobaee

Palm

2020

J. Phase Equilib. Diffus.

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Only within the last couple of years, complete isothermal sections for the Al-Ti-Zr system have been determined. Up to then there had been several investigations, but these were limited to the Ti-Zr and Ti-Al sides and the Ti- and Al corners of the system. Also recently the system has been evaluated by thermodynamic ab initio calculations and CALPHAD-type (CALculation of PHAse Diagrams) modelling. As Al-Ti-Zr alloys are of interest for a variety of applications and as the last assessment has been performed more than 15 years ago, this new critical evaluation of the existing literature about phase equilibria in the Al-Ti-Zr system has been performed.

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“…3.1. Ground state properties at ambient Zr 2 TiAl was synthesized by Sournadurai et al [13] in L2 1 phase with space group Fm m 3 (No: 225). Conventional and primitive crystal structures are given in figure 1.…”

Section: Resultsmentioning

confidence: 99%

“…Compounds like Zr 3 Al and Ti 3 Al are having importance in high temperature applications [8][9][10][11][12]. Recently, Zirconium rich titanium aluminide, Zr 2 TiAl has prepared by Sournadurai et al using arc-melting and vacuum annealing techniques [13]. Later, theoretical studies on the same compound confirmed an anti-ferromagnetic ground state with magnetic moment arising from Ti atom [14] and also observed a magnetic to non-magnetic phase transition under uniform compression.…”

Section: Introductionmentioning

confidence: 99%

Evidence of ferromagnetic ground state and strong spin phonon coupling in Zr₂TiAl with bi-axial strain: first principles study

2019

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A detailed study on the inter-metallic alloy, Zr 2 TiAl, has been carried out using first principle electronic structure calculations. We found that a small value of bi-axial strain/stress cause a phase change from anti-ferromagnetic(AFM) to ferromagnetic(FM) with a structural transition from face center cubic (fcc) to body center tetragonal (bct). Calculated electronic band structures show that all strained structures are metallic in nature with Zr-d and Ti-d orbital dominated energy bands near the Fermi level(E F ). The stability of FM phase is confirmed with phonon dispersion calculations by using density functional perturbation theory (DFPT). It has been observed that AFM state with both positive and negative bi-axial stress exhibits unstable modes while corresponding FM state shows no such instability. This clearly indicates the existence of large spin phonon coupling in this material.

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Microstructure, crystal structure and mechanical properties of the new ternary intermetallic alloy phase Zr2TiAl

Cited by 9 publications

References 12 publications

Evidence for the antiferromagnetic ground state of Zr₂TiAl: a first-principles study

Evidence for the antiferromagnetic ground state of Zr₂TiAl: a first-principles study

Critical Assessment of the Al-Ti-Zr System

Evidence of ferromagnetic ground state and strong spin phonon coupling in Zr₂TiAl with bi-axial strain: first principles study

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Microstructure, crystal structure and mechanical properties of the new ternary intermetallic alloy phase Zr2TiAl

Cited by 9 publications

References 12 publications

Evidence for the antiferromagnetic ground state of Zr2TiAl: a first-principles study

Evidence for the antiferromagnetic ground state of Zr2TiAl: a first-principles study

Critical Assessment of the Al-Ti-Zr System

Evidence of ferromagnetic ground state and strong spin phonon coupling in Zr2TiAl with bi-axial strain: first principles study

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Product

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Evidence for the antiferromagnetic ground state of Zr₂TiAl: a first-principles study

Evidence for the antiferromagnetic ground state of Zr₂TiAl: a first-principles study

Evidence of ferromagnetic ground state and strong spin phonon coupling in Zr₂TiAl with bi-axial strain: first principles study