Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical MAB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds

Sürücü, Gökhan

doi:10.1016/j.matchemphys.2017.09.050

Cited by 115 publications

(42 citation statements)

References 61 publications

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“…Similar to G / B ratio, it is a useful parameter to identify bonding character of a compound. The dominant effect of covalent bonding is found with the value of v around 0.1 whereas the value around 0.25 is an indication of the presence of ionic character . In the present case, these values are in between these two typical limits and in a good agreement with the results derived from G / B , there are both covalent and ionic contributions in intra‐atomic bonding for CaXH 3 .…”

Section: Resultssupporting

confidence: 89%

“…In addition to C P , the ratio of B to G values is used to understand whether material is ductile or brittle. For the judgments of this separation, materials having B / G ratio which is <1.75 are defined as brittle, otherwise they are defined as ductile . As seen from data given in Table , all B / G values are lower than 1.75 and correspondingly, these compounds are brittle that is consistent with the obtained C P values.…”

Section: Resultssupporting

confidence: 64%

“…The further use of these B and G values is G / B ratio named as Pugh's modulus indicating the bonding behavior of a compound. If the ratio is around 1.1 (0.6), covalent (ionic) character is dominant . The ratios are found as 0.82, 0.76, and 0.65 for CaXH 3 with X: Mn, Fe, and Co, respectively.…”

Section: Resultsmentioning

confidence: 97%

“…The elasticity of a material can be discussed in terms of bulk ( B ) and shear moduli ( G ) . B is a response to the volume change without a shape deformation of material subjected to hydrostatic pressure . The listed values for B are the results of the Hill approximation where the lower limit for the bulk modulus could be obtained with the Voigt and the higher limit could be obtained with the Reuss approximations.…”

Section: Resultsmentioning

confidence: 99%

“…50 B is a response to the volume change without a shape deformation of material subjected to hydrostatic pressure. 51 The listed values for B are the results of the Hill approximation 52 where the lower limit for the bulk modulus could be obtained with the Voigt 53 and the higher limit could be obtained with the Reuss 54 approximations. The Hill approximation is assumed to be more close to the experimental results in the assumption of isotropic polycrystalline elastic moduli with averaging Voigt and Reuss values.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

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CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

et al. 2019

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Summary Hydrogen storage is one of the attractive research interests in recent years due to the advantages of hydrogen to be used as energy source. The studies on hydrogen storage applications focus mainly on investigation of hydrogen storage capabilities of newly introduced compounds. The present paper aims at characterization of CaXH3 (X: Mn, Fe, or Co) perovskite‐type hydrides for the first time to understand their potential contribution to the hydrogen storage applications. CaXH3 compounds have been investigated by density functional theory studies to reveal their various characteristics and hydrogen storage properties. CaXH3 compounds have been optimized in cubic crystal structure and the lattice constants of studied compounds have been obtained as 3.60, 3.50, and 3.48 Å for X: Mn, Fe, and Co compounds, respectively. The optimized structures have negative formation enthalpies pointing out that studied compounds are thermodynamically stable and could be synthesized experimentally. The gravimetric hydrogen storage densities of X: Mn, Fe, and Co compounds were found in as 3.09, 3.06, and 2.97 wt%, respectively. The revealed values for hydrogen storage densities indicate that CaXH3 compounds may be potential candidates for hydrogen storage applications. Moreover, various mechanical parameters of interest compounds like elastic constants, bulk modulus, and Poisson's ratio have been reported throughout the study. These compounds were found mechanically stable with satisfying Born stability criteria. Further analyses based on Cauchy pressure and Pugh criterion, showed that they have brittleness nature and relatively hard materials. In addition, the electronic characteristics, band structures, and associated partial density of states of CaXH3 hydrides have been revealed. The dynamic stability behavior of them was verified based on the phonon dispersion curves.

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Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 64%

Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 99%

Section: Mechanical Propertiesmentioning

confidence: 99%

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CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

et al. 2019

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Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

Surucu,

Usanmaz

et al. 2024

Advcd Theory and Sims

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In this study, the NiMo6Se8 Chevrel phase is analyzed using Density Functional Theory (DFT) and the Vienna Ab‐initio Simulation Package (VASP). The analysis focuses on the phase's structural, electrical, and mechanical characteristics to fill gaps in the current literature. The presence of a rhombohedral crystal structure confirms its thermodynamic stability, as indicated by a negative formation enthalpy, which suggests that it can be synthesized under favorable conditions. The electronic properties of the phase are analyzed, indicating that it exhibits semiconductor characteristics with a bandgap of 1.07 eV. This makes it appropriate for various technological applications. The estimated elastic constants provide an indication of mechanical strength and flexibility, with a noticeable presence of anisotropic elasticity. The confirmation of dynamical stability is achieved by analyzing the phonon dispersion curve, which reveals the absence of any negative frequencies. Furthermore, the material has a low thermal conductivity, increasing its suitability for thermoelectric applications. The analysis emphasizes the versatile capabilities of the NiMo6Se8 Chevrel phase, especially in thermoelectric and energy storage applications, showcasing its promising potential for future technological implementation.

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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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Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical MAB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds

Cited by 115 publications

References 61 publications

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

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

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Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical MAB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds

Cited by 115 publications

References 61 publications

CaXH 3 (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

CaXH 3 (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT

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

Contact Info

Product

Resources

About

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

CaXH ₃ (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

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