First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds

Cui, Shouxin; Wei, Dong‐Qing; Hu, Haiquan; Feng, Wenxia; Gong, Zizheng

doi:10.1016/j.jssc.2012.03.014

Cited by 39 publications

(22 citation statements)

References 31 publications

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“…Figure 4 shows the band structure from −15 eV to 6 eV energy range along the high symmetry lines of the Brillouin zone. The appearance of the obtained band structure for both Zr 2 GaC and Hf 2 GaC MAX phases is similar to the other metallic MAX phases, such as Cr 2 AlC [ 47 ] and Ti 2 AlC [ 48 ] because of considerable overlapping of bands without having bandgap in the vicinity of the Fermi level. It can also be assessed that there is a strong anisotropic behavior with less c-axis energy dispersion.…”

Section: Resultssupporting

confidence: 69%

Structural Stability, Electronic, Mechanical, Phonon, and Thermodynamic Properties of the M2GaC (M = Zr, Hf) MAX Phase: An ab Initio Calculation

Qureshi

Tang

et al. 2020

Materials

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The novel ternary carbides and nitrides, known as MAX phase materials with remarkable combined metallic and ceramic properties, offer various engineering and technological applications. Using ab initio calculations based on generalized gradient approximation (GGA), local density approximation (LDA), and the quasiharmonic Debye model; the electronic, structural, elastic, mechanical, and thermodynamic properties of the M2GaC (M = Zr, Hf) MAX phase were investigated. The optimized lattice parameters give the first reference to the upcoming theocratical and experimental studies, while the calculated elastic constants are in excellent agreement with the available data. Moreover, obtained elastic constants revealed that both the Zr2GaC and Hf2GaC MAX phases are brittle. The band structure and density of states analysis showed that these MAX phases are electrical conductors, having strong directional bonding between M-C (M = Zr, Hf) atoms due to M-d and C-p hybridization. Formation and cohesive energies, and phonon calculations showed that Zr2GaC and Hf2GaC MAX phases’ compounds are thermodynamically and dynamically stable and can be synthesized experimentally. Finally, the effect of temperature and pressure on volume, heat capacity, Debye temperature, Grüneisen parameter, and thermal expansion coefficient of M2GaC (M = Zr, Hf) are evaluated using the quasiharmonic Debye model from the nonequilibrium Gibbs function in the temperature and pressure range 0–1600 K and 0–50 GPa respectively.

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Section: Resultssupporting

confidence: 69%

Structural Stability, Electronic, Mechanical, Phonon, and Thermodynamic Properties of the M2GaC (M = Zr, Hf) MAX Phase: An ab Initio Calculation

Qureshi

Tang

et al. 2020

Materials

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“…Moreover, this prediction can be further identified by the Cauchy pressure 12 44 c c − , and a positive/negative Cauchy pressure indicates ductility/brittleness of a material, respectively [48]. As shown in Table 3, all the negative Cauchy pressure values provide the other proof that the (Nb 1-x Ti x ) 4 AlC 3 (x=0~1.0) solid solutions are intrinsic brittleness.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 92%

Phase stability, mechanical properties and lattice thermal conductivity of ceramic material (Nb1−Ti )4AlC3 solid solutions

Jiao

Wang

2016

Journal of Alloys and Compounds

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“…The conduction bands overlap with the valance band at the Fermi level without having a bandgap in the vicinity of the Fermi level resulting in the metallic behavior of the M 2 GaC MAX phase compounds. Moreover, band structures' appearance resembles other metallic MAX phases, i.e., Cr 2 AlC 73 and Ti 2 AlC 74 . The small energy dispersion along the K–H and L–M directions indicates the strong anisotropic behavior.…”

Section: Resultsmentioning

confidence: 75%

Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

Qureshi

Tang

et al. 2021

Sci Rep

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The electronic structure, structural stability, mechanical, phonon, and optical properties of Zr2GaC and Hf2GaC MAX phases have been investigated under high pressure using first-principles calculations. Formation enthalpy of competing phases, elastic constants, and phonon calculations revealed that both compounds are thermodynamically, mechanically, and dynamically stable under pressure. The compressibility of Zr2GaC is higher than that of Hf2GaC along the c-axis, and pressure enhanced the resistance to deformation. The electronic structure calculations reveal that M2GaC is metallic in nature, and the metallicity of Zr2GaC increased more than that of Hf2GaC at higher pressure. The mechanical properties, including elastic constants, elastic moduli, Vickers hardness, Poisson’s ratio anisotropy index, and Debye temperature, are reported with fundamental insights. The elastic constants C11 and C33 increase rapidly compared with other elastic constants with an increase in pressure, and the elastic anisotropy of Hf2GaC is higher than that of the Zr2GaC. The optical properties revealed that Zr2GaC and Hf2GaC MAX phases are suitable for optoelectronic devices in the visible and UV regions and can also be used as a coating material for reducing solar heating at higher pressure up to 50 GPa.

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First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds

Cited by 39 publications

References 31 publications

Structural Stability, Electronic, Mechanical, Phonon, and Thermodynamic Properties of the M2GaC (M = Zr, Hf) MAX Phase: An ab Initio Calculation

Structural Stability, Electronic, Mechanical, Phonon, and Thermodynamic Properties of the M2GaC (M = Zr, Hf) MAX Phase: An ab Initio Calculation

Phase stability, mechanical properties and lattice thermal conductivity of ceramic material (Nb1−Ti )4AlC3 solid solutions

Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure

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