DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides
This work examines the structural, electronic, mechanical, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases using density functional theory. These properties are investigated through first-principles calculations within the generalized gradient approximation using the...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2024-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0234895 |
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| author | Md. Nurul Amin Abdulla Al Faysal Ahmed Azzouz-Rached Faisal Islam Chowdhury Jamal Uddin Join Uddin Jahidul Islam Ali Reza Piyal Anjan Kumar Chowdhury A. K. M. Rezaur Rahman |
| author_facet | Md. Nurul Amin Abdulla Al Faysal Ahmed Azzouz-Rached Faisal Islam Chowdhury Jamal Uddin Join Uddin Jahidul Islam Ali Reza Piyal Anjan Kumar Chowdhury A. K. M. Rezaur Rahman |
| author_sort | Md. Nurul Amin |
| collection | DOAJ |
| description | This work examines the structural, electronic, mechanical, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases using density functional theory. These properties are investigated through first-principles calculations within the generalized gradient approximation using the CASTEP software package. The Cr2AC phases exhibit metallic behavior, as confirmed by their electronic band structures, with no bandgap present. Regarding mechanical properties, Cr2SiC and Cr2GeC display superior ductility due to their covalent bonding, while Cr2AlC and Cr2GaC are more brittle due to ionic bonding. The elastic constants confirm the mechanical stability of these compounds, and the analysis of their anisotropic mechanical behavior indicates varying degrees of direction-dependent elasticity. For optical properties, reflectivity and refractive indices calculations suggest that these materials could be useful for optoelectronic applications. Thermal properties, including Grüneisen parameters (γ) and Debye temperatures (ΘD), indicate that Cr2AlC and Cr2PC exhibit exceptional thermal stability, making them promising candidates for thermal barrier coatings. These MAX phases are mechanically stable, and their tunable properties, driven by A-site substitution, expand the range of potential applications in areas such as high-temperature and optoelectronic devices used in hostile environments. |
| format | Article |
| id | doaj-art-e0e2592b67d1497981a2f2afba200e82 |
| institution | DOAJ |
| issn | 2158-3226 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-e0e2592b67d1497981a2f2afba200e822025-08-20T02:51:31ZengAIP Publishing LLCAIP Advances2158-32262024-12-011412125302125302-1710.1063/5.0234895DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbidesMd. Nurul Amin0Abdulla Al Faysal1Ahmed Azzouz-Rached2Faisal Islam Chowdhury3Jamal Uddin4Join Uddin5Jahidul Islam6Ali Reza Piyal7Anjan Kumar Chowdhury8A. K. M. Rezaur Rahman9Jamal Nazrul Islam Research Centre for Mathematical and Physical Sciences, University of Chittagong, Chattogram 4331, BangladeshDepartment of Physics, University of Chittagong, Chattogram 4331, BangladeshFaculty of Sciences, Saad Dahleb University of Blida 1, B.P. 270, Route de Soumaa, Blida, AlgeriaDepartment of Chemistry, University of Chittagong, Chittagong 4331, BangladeshCenter for Nanotechnology, Department of Natural Sciences, Coppin State University, 2500 West North Avenue, Baltimore, Maryland 21216, USADepartment of Physics, Michigan Technological University, 1400 Townsend Dr, Houghton, Michigan 49931, USADepartment of Chemistry, University of Chittagong, Chittagong 4331, BangladeshDepartment of Physics, University of Chittagong, Chattogram 4331, BangladeshJamal Nazrul Islam Research Centre for Mathematical and Physical Sciences, University of Chittagong, Chattogram 4331, BangladeshDepartment of Physics, University of Chittagong, Chattogram 4331, BangladeshThis work examines the structural, electronic, mechanical, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases using density functional theory. These properties are investigated through first-principles calculations within the generalized gradient approximation using the CASTEP software package. The Cr2AC phases exhibit metallic behavior, as confirmed by their electronic band structures, with no bandgap present. Regarding mechanical properties, Cr2SiC and Cr2GeC display superior ductility due to their covalent bonding, while Cr2AlC and Cr2GaC are more brittle due to ionic bonding. The elastic constants confirm the mechanical stability of these compounds, and the analysis of their anisotropic mechanical behavior indicates varying degrees of direction-dependent elasticity. For optical properties, reflectivity and refractive indices calculations suggest that these materials could be useful for optoelectronic applications. Thermal properties, including Grüneisen parameters (γ) and Debye temperatures (ΘD), indicate that Cr2AlC and Cr2PC exhibit exceptional thermal stability, making them promising candidates for thermal barrier coatings. These MAX phases are mechanically stable, and their tunable properties, driven by A-site substitution, expand the range of potential applications in areas such as high-temperature and optoelectronic devices used in hostile environments.http://dx.doi.org/10.1063/5.0234895 |
| spellingShingle | Md. Nurul Amin Abdulla Al Faysal Ahmed Azzouz-Rached Faisal Islam Chowdhury Jamal Uddin Join Uddin Jahidul Islam Ali Reza Piyal Anjan Kumar Chowdhury A. K. M. Rezaur Rahman DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides AIP Advances |
| title | DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides |
| title_full | DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides |
| title_fullStr | DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides |
| title_full_unstemmed | DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides |
| title_short | DFT insights into the structural, mechanical, electronic, optical, and thermal properties of Cr2AC (A = Si, Al, Ga, Ge, and P) MAX phases carbides |
| title_sort | dft insights into the structural mechanical electronic optical and thermal properties of cr2ac a si al ga ge and p max phases carbides |
| url | http://dx.doi.org/10.1063/5.0234895 |
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