Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2

Ouadha, Ismail; Rached, H.; Azzouz-Rached, Ahmed; Reggad, Abderrahmane; Rached, D.

doi:10.1016/j.cocom.2020.e00468

Cited by 43 publications

(13 citation statements)

References 59 publications

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“…The Cauchy pressure of hexagonal crystal is defined by two different directions and it has been studied to confirm previous findings about the failure modes of solids and the nature of chemical bonding through the following relationships [2,35]:…”

Section: Mechanical Propertiesmentioning

confidence: 69%

“…The M n+1 AX n , known as 211, 312, 413 MAX phases for n = 1, 2, 3, respectively, belongs to hexagonal crystal system, where M is an early transition metal, A is an element from group III and IV, and X is either C or N or B [1][2][3]. Numerous studies suggested that substitution on M, A, or X site in MAX phase M n+1 AX n can improve their physical, mechanical and chemical properties.…”

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confidence: 99%

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Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Azzouz-Rached

Rached

Babu

et al. 2021

Int J of Quantum Chemistry

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Herein, a high purity (Cr 1Àx Zr x ) 2 AlC solid solutions (with x = 0-1) have been investigated intensively using the first principles density functional theory calculations. The optimized structural parameters were founded to be in good agreement with the experimental results, and increased steadily with rising Zr in (Cr 1Àx Zr x ) 2 AlC solid solutions. The elastic constants C ij and enthalpy formation have been calculated and firmly confirmed that these solid solutions were mechanically and thermodynamically stable. Moreover, the mechanical properties show that the compounds possess brittle behavior with covalent bonding signified that they are relatively hard compared to other MAX phases. Further, the electronic band structures were studied and found a metallic behavior for all the investigated concentrations. Consequently, all the compositions of solid solutions were identified as promising materials for thermal barrier coating and high temperature structural materials due to the high value of melting temperatures and low minimum thermal conductivity.

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Section: Mechanical Propertiesmentioning

confidence: 69%

mentioning

confidence: 99%

Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Azzouz-Rached

Rached

Babu

et al. 2021

Int J of Quantum Chemistry

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“…The three elastic constants, the elastic moduli calculated by Voigt–Reuss–Hill approximation [38, 39], and the Debye temperature Θ D [40] calculated from the elastic constants are given in Table 2. According to the Born‐Huang stability criteria the values of the elastic constants confirm that our studied materials are mechanically stable.…”

Section: Resultsmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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The aim of this work was to study by means of the full potential linear muffin‐tin orbital method within generalized gradient approximation (GGA) and GGA + U approach the various physical properties of the NbCoSn and NbFeSb half‐Heusler compounds. The equilibrium ground states properties were calculated and compared with available experimental and theoretical data. The elastic constants have been calculated, and revealed that our compounds are mechanically stable. The obtained elastic modulus divulged that our compounds are elastically anisotropic and categorizing them as brittle compounds. The GGA approach showed a semi‐conductor nature. However, the GGA + U approach showed a significant improvement over other theoretical work. We remarked from the band structures that the two materials showed a p‐type semiconductor, with relatively high power factors. Furthermore, the optical quantities are calculated and discussed in detail. Hence, by our findings, the studied compounds could be used for thermoelectric and optoelectronic applications.

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“…Attention to the physical and chemical properties of surfaces is very important for technological applications because cutting the bulk structure and creating thin films or surfaces can have a significant effect on the halfmetallic behavior of material to be preserved or destroyed. [27][28][29][30][31][32][33][34][35][36] The presence of three strong transition metals, all of which have half-full d orbitals in the CoRhMnSi compound, leads to increased activity in the formation of electrical bonds and free electrons in the compound, which makes these materials very important and useful. This atomic diversity in practice gives us the chance to see various atomic varieties at the film surface at different terminations.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

et al. 2021

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Quaternary Heusler alloys (QHAs) with their unique properties have the ability to absorb and store hydrogen to be used as hydrogen storage sources. In the present work, based on the calculations of the density theory of the effects of hydrogen adsorption on the properties of the half-metal and the electron transport behavior of the thin film CoRhMnSi alloy [001] was investigated. CoRhMnSi is a ferromagnetic half-metallic compound that crystallizes in a LiMgPdSn-type cube structure and only its two phases [001] named β and γ under hydrogen adsorption still retain their metallic properties with band gaps of 0.81 and 0.39 eV in the minor spin, have maintained. Examination of thermodynamic phase diagrams shows that these films are stable in thermodynamic conditions. Investigation of thermoelectric properties of these compounds also shows that the highest figure of merit values of 0.99 for the CoRhMnSi bulk and 0.81 for the γ phase occurs in the room temperature range.

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Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2

Cited by 43 publications

References 59 publications

Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

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Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2

Cited by 43 publications

References 59 publications

Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

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Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory

Prediction of double transition metal (Cr_1−xZr_x)₂AlC MAX phases as thermal barrier coatings: Insight from density functional theory