The Vanadium-doping effect on physical properties of the Zr2AlC MAX phase compound

Int J of Quantum Chemistry

Babu

et al. 2021

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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.

Section: Mechanical Propertiesmentioning

confidence: 71%

Section: Mechanical Propertiesmentioning

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

Int J of Quantum Chemistry

Babu

et al. 2021

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“…To examine the material ability and stability, we estimated the formation energy ( E f ) of the YBO 3 orthorhombic perovskite using the following expression. 39–43 Δ H f (YBO 3 ) = E tot (YBO 3 ) − ( aE (Y) + bE (B) + cE (O)); B = Ti, FeHere, a , b and c represent the number of atoms of “Y”, (Ti/Fe), and O, respectively inside the unit cell, the formation energy is represented by Δ H f (YBO 3 ) for YBO 3 (B = Ti and Fe), the total energy per unit cell is depicted by E tot (YBO 3 ) for the bulk YBO 3 compounds and E (Y), E (B) and E (O) are the total energies of Y, Ti/Fe, and O, respectively within the crystalline structure. The negative formation energies are obtained for both compounds, indicating the stability against disintegration into their constituent elements.…”

Section: Resultsmentioning

confidence: 99%

“…To examine the material ability and stability, we estimated the formation energy (E f ) of the YBO 3 orthorhombic perovskite using the following expression. [39][40][41][42][43]…”

Section: Structural Propertiesmentioning

confidence: 99%

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO₃ (B = Ti & Fe) for high energy applications

et al. 2023

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“…[ 20 ] Using the full‐potential‐linearized‐augmented‐planewave (FP‐LAPW) method, Azzouz‐Rached et al, studied the physical properties of (Zr 1− x V x ) 2 AlC‐phase compounds. [ 21 ] These studies are not the only ones; there are others that we will quote through our investigation according to their properties. Our work consists of a study of two new Tl‐based MAX‐phase compounds Ta–Tl–C/N.…”

Section: Introductionmentioning

confidence: 99%

The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta₂TlX (X: C or N)

belkacem

Physica Status Solidi (b)

et al. 2022

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Herein, a comprehensive computational investigation of the stability and mechanical, electronic, and thermal transport properties of two new Tl‐based MAX‐phase compounds Ta2TlC and Ta2TlN is presented. The negative values of the formation energy ensure the chemical stability of the materials. Moreover, the analysis of phonon dispersion and elastic constants shows that the compounds are dynamically and mechanically stable. From the electronic structures, the miss of bandgap at the Fermi level reveals the metallic nature of the compounds, and state densities indicate the difference between the conductivities of the two compounds. Furthermore, interestingly low thermal conductivities are obtained for both compounds. Finally, the ambition is that this report will inspire new theoretical and experimental studies on these compounds.