<i>Ab initio</i> calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC

Warner, Jacob A.; Patil, Sunil; Khare, S. V.; Masiulaniec, K. C.

doi:10.1063/1.2182009

Cited by 45 publications

(20 citation statements)

References 23 publications

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“…1. There is a reasonable agreement between our results and those previously calculated [11]. The LDA is known to slightly overestimate the bulk modulus and the GGA to slightly underestimate it compared to measurement, so we think that the exact value of the bulk modulus is therefore between these two values.…”

Section: Structural Propertiessupporting

confidence: 79%

“…1 together with the available theoretical and experimental data. There is a good agreement between our results and the experimental [5] and theoretical results [11]. Using LDA (GGA), the computed lattice constants and for Ti 2 TlC deviate from measured ones within 1.2 and 0.7% (0.6 and 1.6%), respectively.…”

Section: Methodssupporting

confidence: 73%

“…It is worthwhile to know the effect on physical properties by replacing Al by Tl in M 2 AlC. Theoretically, there is only one study devoted to M 2 TlC [11]. The elastic constants are among the properties which are not yet calculated or measured for M 2 TlC compounds.…”

Section: Introductionmentioning

confidence: 99%

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Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

Bouhemadou

2009

Open Physics

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Abstract:Using First-principle calculations, we have studied the structural, electronic and elastic properties of M 2 TlC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the -axis than along the axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structures show that all three materials are electrical conductors. The analysis of the site and momentum projected densities shows that bonding is due to M -C and M -Tl hybridizations. The M -C bonds are lower in energy and stiffer than M -Tl bonds. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline M 2 TlC aggregates. We estimated the Debye temperature of M 2 TlC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti 2 TlC, Zr 2 TlC, and Hf 2 TlC compounds that requires experimental confirmation. 61.66.; 62.20.de; 71.15.Mb; 71.20 PACS (2008): .Gj Keywords:MAX phases • structural properties • electronic properties • elastic properties • pressure effect © Versita Warsaw and Springer-Verlag Berlin Heidelberg.

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Section: Structural Propertiessupporting

confidence: 79%

Section: Methodssupporting

confidence: 73%

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Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

Bouhemadou

2009

Open Physics

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“…As in the case of other ab initio calculations for different compounds M 2 AX (M: Ti, Zr, and Hf), [10,30,31], the bulk modulus values of the three compounds studied are compared to those of the MAX phases [32,33]. The bulk moduli B of Zr 2 CdC, Hf 2 CdC, and Ta 2 CdC were found to be 146.82, 165.46, and 211.78 GPa, respectively, and are the same as M 2 SCM (M = Ti, Zr, Hf) [33], and that of Sun et al [34]. We note that when we go on increasing Zr-HfTa and fixing A = Cd and X = C the mass modulus of M 2 AC increases.…”

Section: Structural Propertiesmentioning

confidence: 84%

A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases

et al. 2018

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In this study, we have investigated the structural, electronic, and elastic properties of the M2CdC (M = Ta, Zr, and Hf) MAX phases, using the first-principle methods based on the density functional theory. The calculated formation energies revealed that these compounds are thermodynamically stable in the hexagonal MAX phase. The stability is confirmed by the elastic constants and the conditions of mechanical stability criterion. Also, we have determined the bulk and shear modules of the Young modulus and the Poisson coefficient. The band structures indicate that the three materials are electrically conductive. The chemical bond in M2CdC is covalent-ionic in nature with the presence of metallic character. For the density of states the hybridization peak between M d and C p occurs in the lower energy range. We have found that there is no gap for these materials due to the existence of a maximum peak of DOS around Fermi level.

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“…194), with two formula units per unit cell. 21,22 The crystal structure of Ti 2 AC can The structure is thus defined by two lattice constants a and c, and the only free positional parameter z for the Ti atoms. Table 2 shows a summary of the structural data for Ti 2 AC (A = Ga, Tl).…”

Section: Structure Descriptionmentioning

confidence: 99%

Bonding and Elastic Properties in Ti₂AC (A = Ga or Tl)

Kang

2013

Journal of the Korean Chemical Society

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ABSTRACT. The chemical bonding and elastic properties of Ti2AC (A = Ga, Tl) have been investigated by means of extended Hückel tight-binding band structure calculations. The bulk modulus of Ti2AC decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti−A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti−Ga bonds in Ti2GaC are stronger than Ti−Tl bonds in Ti2TlC.

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Ab initio calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC

Cited by 45 publications

References 23 publications

Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases

Bonding and Elastic Properties in Ti₂AC (A = Ga or Tl)

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Ab initio calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC

Cited by 45 publications

References 23 publications

Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

A Novel Theoretical Study of Elastic and Electronic Properties of M2CdC (M = Zr, Hf, and Ta) MAX Phases

Bonding and Elastic Properties in Ti2AC (A = Ga or Tl)

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A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases

Bonding and Elastic Properties in Ti₂AC (A = Ga or Tl)