Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio Method
When combined with ceramics, ternary carbides, nitrides, and borides form a class of materials known as MAX phases. These materials exhibit a multilayer hexagonal structure and are very strong, damage tolerant, and thermally stable. Further, they have a low thermal expansion and exhibit outstanding...
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| author | Adel Bandar Alruqi |
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| description | When combined with ceramics, ternary carbides, nitrides, and borides form a class of materials known as MAX phases. These materials exhibit a multilayer hexagonal structure and are very strong, damage tolerant, and thermally stable. Further, they have a low thermal expansion and exhibit outstanding resistance to corrosion and oxidation. However, despite the numerous MAX phases that have been identified, the search for better MAX phases is ongoing, including the recently discovered Zr<sub>3</sub>InC<sub>2</sub> and Hf<sub>3</sub>InC<sub>2</sub>. The properties of MAX phases are still being tailored in order to lower their ductility. This study investigated Ti<sub>3</sub>AlC<sub>2</sub> alloyed with nitrogen, gallium, hafnium, and zirconium with the aim of achieving better mechanical and thermal performances. Density functional theory within Quantum Espresso module was used in the computations. The Perdew–Burke–Ernzerhof generalised gradient approximation functionals were utilised. (ZrHf)<sub>4</sub>AlN<sub>3</sub> exhibited an enhanced bulk and Young’s moduli, entropy, specific heat, and melting temperature. The best thermal conductivity was observed in the case of (ZrHf)<sub>3</sub>AlC<sub>2</sub>. Further, Ti<sub>3</sub>AlC<sub>2</sub> exhibited the highest shear modulus, Debye temperature, and electrical conductivity. These samples can thus form part of the group of MAX phases that are used in areas wherein the above properties are crucial. These include structural components in aerospace and automotive engineering applications, turbine blades, and heat exchanges. However, the samples need to be synthesised and their properties require verification. |
| format | Article |
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| institution | Kabale University |
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| language | English |
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| spelling | doaj-art-056b1e2afc4c4327a7014f242ed0a4dc2025-01-24T13:28:15ZengMDPI AGCrystals2073-43522025-01-011518710.3390/cryst15010087Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio MethodAdel Bandar Alruqi0Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi ArabiaWhen combined with ceramics, ternary carbides, nitrides, and borides form a class of materials known as MAX phases. These materials exhibit a multilayer hexagonal structure and are very strong, damage tolerant, and thermally stable. Further, they have a low thermal expansion and exhibit outstanding resistance to corrosion and oxidation. However, despite the numerous MAX phases that have been identified, the search for better MAX phases is ongoing, including the recently discovered Zr<sub>3</sub>InC<sub>2</sub> and Hf<sub>3</sub>InC<sub>2</sub>. The properties of MAX phases are still being tailored in order to lower their ductility. This study investigated Ti<sub>3</sub>AlC<sub>2</sub> alloyed with nitrogen, gallium, hafnium, and zirconium with the aim of achieving better mechanical and thermal performances. Density functional theory within Quantum Espresso module was used in the computations. The Perdew–Burke–Ernzerhof generalised gradient approximation functionals were utilised. (ZrHf)<sub>4</sub>AlN<sub>3</sub> exhibited an enhanced bulk and Young’s moduli, entropy, specific heat, and melting temperature. The best thermal conductivity was observed in the case of (ZrHf)<sub>3</sub>AlC<sub>2</sub>. Further, Ti<sub>3</sub>AlC<sub>2</sub> exhibited the highest shear modulus, Debye temperature, and electrical conductivity. These samples can thus form part of the group of MAX phases that are used in areas wherein the above properties are crucial. These include structural components in aerospace and automotive engineering applications, turbine blades, and heat exchanges. However, the samples need to be synthesised and their properties require verification.https://www.mdpi.com/2073-4352/15/1/87thermal properties of materialsMAX phasesthermal conductivity of MAX phasesmechanics and thermodynamics of (ZrHf)<sub>3</sub>AlC<sub>2</sub> and (ZrHf)<sub>4</sub>AlN<sub>3</sub>thermal properties of (Ti)<sub>3</sub>AlC<sub>2</sub>new MAX phases |
| spellingShingle | Adel Bandar Alruqi Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio Method Crystals thermal properties of materials MAX phases thermal conductivity of MAX phases mechanics and thermodynamics of (ZrHf)<sub>3</sub>AlC<sub>2</sub> and (ZrHf)<sub>4</sub>AlN<sub>3</sub> thermal properties of (Ti)<sub>3</sub>AlC<sub>2</sub> new MAX phases |
| title | Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio Method |
| title_full | Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio Method |
| title_fullStr | Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio Method |
| title_full_unstemmed | Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio Method |
| title_short | Engineering the Mechanics and Thermodynamics of Ti<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>AlC<sub>2</sub>, Hf<sub>3</sub>GaC<sub>2</sub>, (ZrHf)<sub>3</sub>AlC<sub>2</sub>, and (ZrHf)<sub>4</sub>AlN<sub>3</sub> MAX Phases via the Ab Initio Method |
| title_sort | engineering the mechanics and thermodynamics of ti sub 3 sub alc sub 2 sub hf sub 3 sub alc sub 2 sub hf sub 3 sub gac sub 2 sub zrhf sub 3 sub alc sub 2 sub and zrhf sub 4 sub aln sub 3 sub max phases via the ab initio method |
| topic | thermal properties of materials MAX phases thermal conductivity of MAX phases mechanics and thermodynamics of (ZrHf)<sub>3</sub>AlC<sub>2</sub> and (ZrHf)<sub>4</sub>AlN<sub>3</sub> thermal properties of (Ti)<sub>3</sub>AlC<sub>2</sub> new MAX phases |
| url | https://www.mdpi.com/2073-4352/15/1/87 |
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