Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases

Azzouz-Rached, Ahmed; Hadi, M. A.; Rached, H.; Hadji, Tariq; Rached, D.; Bouhemadou, A.

doi:10.1016/j.jallcom.2021.160998

Cited by 52 publications

(10 citation statements)

References 55 publications

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“…In order to be classified as mechanically stable, all five elastic constants should satisfy the widely accepted Born and Mouhat stability criteria. [ 40,58,59 ]

{\tilde{C}}_{11} > 0, {\tilde{C}}_{33} > 0, {\tilde{C}}_{44} > 0

({\tilde{C}}_{11} - {\tilde{C}}_{12}) > 0

({\tilde{C}}_{11} + {\tilde{C}}_{12}) {\tilde{C}}_{33} > 2 {\tilde{C}}_{13}^{2}

…”

Section: Resultsmentioning

confidence: 99%

“…[39] A. Azzouz-Rached et al calculated the effects of pressure on the structural, elastic, magnetic, and thermodynamic properties of Mn 2 AlC and Mn 2 SiC MAX phases using DFT. [40] Rayhan et al [41] studied the thermal properties of Ti 3 SnC 2 , while Khatun et al [12] calculated the pressure-dependent thermal properties of V 2 AC (A ¼ Al, Ga). The pressure effects on the structural, mechanical, thermal, dynamic, and optical properties of a 212 MAX phase Ti 2 InB 2 have been studied by M. M. Ali et al [42] Ti 2 InB 2 in particular has high potential as a candidate for coating materials to avoid the negative impacts of solar heating.…”

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confidence: 99%

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High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

Rahman

Kholil

Khatun

et al. 2022

Physica Status Solidi (b)

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This study carries out density functional theory (DFT)‐based simulation in order to observe the effect of pressure (up to 120 GPa) on the various physical properties of boron (B) containing new MAX compounds Hf2InB2 and Hf2SnB2. Structural parameters in ambient conditions show excellent concordance with prior experimental and theoretical data. A decreasing trend of lattice parameters with pressure is observed. The stability of the phases under pressure is determined by calculating the elastic constant using the Born stability criteria, and is found stable within the studied pressure range. Pressure's effect on the various elastic moduli is considered, and a linear response with pressure is observed. The brittle/ductile behavior under pressure is investigated, and a brittle to ductile phase transition is found. An opposite trend of elastic moduli with pressure is observed for Vickers hardness. The nonlinear variation of Vickers hardness with pressure has been interpreted in terms of Pugh ratio and density of states (DOS). A decreasing trend of the anisotropic indices is observed for Hf2InB2, while an increasing trend is observed for Hf2SnB2. The electronic and optical properties are also significantly influenced by the pressure. The results obtained at zero GPa have been compared with previous results and show significant agreement.

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“…In order to be classified as mechanically stable, all five elastic constants should satisfy the widely accepted Born and Mouhat stability criteria. [ 40,58,59 ]

{\tilde{C}}_{11} > 0, {\tilde{C}}_{33} > 0, {\tilde{C}}_{44} > 0

({\tilde{C}}_{11} - {\tilde{C}}_{12}) > 0

({\tilde{C}}_{11} + {\tilde{C}}_{12}) {\tilde{C}}_{33} > 2 {\tilde{C}}_{13}^{2}

…”

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

Rahman

Kholil

Khatun

et al. 2022

Physica Status Solidi (b)

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“…Wien2k code was used to simulate the properties of our candidate structures, where the Full-potential Linear Augmented Plane-Wave (FP-LAPW) method [12,13] using the modified Becke-Johnson approximation (mBJ) suggested by Tran and Blaha 2009 [14] as the exchange and correlation potential was applied within a framework of a density functional theory (DFT) [15], The DFT has been proven to be one of the most accurate theories for the calculation of the electronic structures of solids [16][17][18][19]. Our pure structures CoScO 3 and FeScO 3 have had cubic structures with space group Pm-3m (# 221), both compounds consisted of 3 atoms in 5 different sites such as cobalt (Co) or iron (Fe) atoms sits at the corner position (0,0,0), the scandium (Sc) atom sits at the body-center position (1/2,1/2,1/2) and oxygen (O) atoms sit at face centered positions (1/2,1/2,0), (1/2,0,1/2), (0,1/2,1/2).…”

Section: Calculation Methodsmentioning

confidence: 99%

Theoretical prediction of doping iron ions effect on the optoelectronic and magnetic cobalt-based perovskite (Co_1-xFe_xScO₃)

ALsmadi

Mahmoud

Mousa

et al. 2022

Mater. Res. Express

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The ab-initio framework has taken place by means of the Full-potential Linear Augmented Plane-Wave (FP-LAPW) method, using the modified Becke-Johnson exchange potential approximation. This modified method was carried out to study the effects of doping iron ions on the structural, electronic, magnetic, and optical properties of CoScO3 perovskite compound. Doping Fe ions have formed a nonstoichiometric perovskite Co1-xFexScO3 where x=0, 0.25, 0.50, 0.75, and 1. all doped compounds crystallized in a tetragonal lattice due to the Jahn-Teller effect, while the lattice constant was calculated and found to vary between the value of the two pure compounds. Meanwhile, the stabilities of the studied compounds are shown in the negative values of the formation energy. The magnetic moment was calculated and the whole compounds showed a ferromagnetic behavior. Co1-xFexScO3 perovskite is a potential candidate for spintronic application due to the presence of the half metallic behavior. All optical spectrums including dielectric function, absorption coefficient, reflectivity and refractivity index, and energy loss function show remarkable features for the proposed perovskites.

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“…Due to this value, we can state that this compound is characterized by a metallic bonding. The two traditional parameters, Pugh's ratio of ductility and Poisson's ratio [43,44], are responsible for the brittle or ductile of a material. The calculated B/G and ν are 3.02 and 0.35, respectively.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Probing the effect of different exchange-correlation functionals on the optoelectronic features of chalcogenide compound Ag2O

et al. 2023

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The primary goal of this study is to investigate the effect of different exchange-correlation functionals on the optoelectronic and elastic properties of the Ag2O chalcogenide compound. For the electronic structures and optical spectra, the Tran-Blaha modified Becke-Johnson approach combined with GGA and with GGA+U (mBJ-GGA-PBEsol and mBJ-GGA-PBEsol+U, respectively) was used. The available theoretical and experimental data for the bandgap energy were reported to determine whether there is a correlation with our results. The electronic structure revealed that our compound is a direct semiconductor at the R-symmetry point with a bandgap of 1.22 eV, which this value agrees well with the experimental values for the first time. The elastic constants were also evaluated using the IRelast package, which revealed that the compound was mechanically stable. Finally, the optical response was systematically studied, and it was found that Ag2O exhibited excellent optical efficiency.

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Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases

Cited by 52 publications

References 55 publications

High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

Theoretical prediction of doping iron ions effect on the optoelectronic and magnetic cobalt-based perovskite (Co_1-xFe_xScO₃)

Probing the effect of different exchange-correlation functionals on the optoelectronic features of chalcogenide compound Ag2O

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Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases

Cited by 52 publications

References 55 publications

High Pressure Study of New Type of MAX Phases: Hf2AB2 (A = In, Sn)

High Pressure Study of New Type of MAX Phases: Hf2AB2 (A = In, Sn)

Theoretical prediction of doping iron ions effect on the optoelectronic and magnetic cobalt-based perovskite (Co1-xFexScO3)

Probing the effect of different exchange-correlation functionals on the optoelectronic features of chalcogenide compound Ag2O

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Product

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High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

Theoretical prediction of doping iron ions effect on the optoelectronic and magnetic cobalt-based perovskite (Co_1-xFe_xScO₃)