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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Hadi, M. A.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2021Structural, electronic, mechanical, thermal, and optical properties of UIr3 under pressurecitations
- 2021Structural, elastic and electronic properties of nitride Ti2CdN phase in comparison with the carbide Ti2CdC phase from first-principles studycitations
- 2020Elastic behaviour and radiation tolerance in Nb-based 211 MAX phasescitations
- 2018Physical properties and defect processes of M3SnC2 (M = Ti, Zr, Hf) MAX phasescitations
- 2017Mechanical behavior, bonding nature and defect processes of Mo2ScAlC2citations
- 2013New MAX Phase Superconductor Ti2GeC: A First-principles Studycitations
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article
Mechanical behavior, bonding nature and defect processes of Mo2ScAlC2
Abstract
<p>In the present study, we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo<sub>2</sub>ScAlC<sub>2</sub>. The mechanical stability of the compound is verified with its single crystal elastic constants. The new phase Mo<sub>2</sub>ScAlC<sub>2</sub> is anticipated to be prone to shear along the crystallographic b and c axes, when a rational force is applied to the crystallographic a axis. The compressibility along the 〈001〉 direction under uniaxial stress is expected to be easier in Mo<sub>2</sub>ScAlC<sub>2</sub>. Additionally, the volume deformation should be easier in Mo<sub>2</sub>ScAlC<sub>2</sub> than the isostructural Mo<sub>2</sub>TiAlC<sub>2</sub>. Mo<sub>2</sub>ScAlC<sub>2</sub> is predicted to behave in a brittle manner. Due to its higher Debye temperature, Mo<sub>2</sub>ScAlC<sub>2</sub> is expected to be thermally more conductive than Mo<sub>2</sub>TiAlC<sub>2</sub>. The cross-slip pining procedure should be significantly easier in Mo<sub>2</sub>ScAlC<sub>2</sub> as compared to Mo<sub>2</sub>TiAlC<sub>2</sub>. The new ordered MAX phase Mo<sub>2</sub>ScAlC<sub>2</sub> has a mixed character of strong covalent and metallic bonding with limited ionic nature. Both Mo–C and Mo–Al bonds are expected to be more covalent in Mo<sub>2</sub>ScAlC<sub>2</sub> than those of Mo<sub>2</sub>TiAlC<sub>2</sub>. The level of covalency of Sc–C bond is somewhat low compared to a similar bond Ti–C in Mo<sub>2</sub>ScAlC<sub>2</sub>. Due to its reduced hardness Mo<sub>2</sub>ScAlC<sub>2</sub>, it should be softer and more easily machinable compared to Mo<sub>2</sub>TiAlC<sub>2</sub>. The intrinsic defect processes reveal that the level of radiation tolerance in Mo<sub>2</sub>ScAlC<sub>2</sub> is not as high as in other MAX phases such as Ti<sub>3</sub>AlC<sub>2</sub>.</p>