First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases
In this research, the approach of FP-LAPW (full potential linearized augmented plane wave) is employed within WIEN2K for the investigations of structural, thermodynamic, electronic, and mechanical properties of the V2ScSnC2 and Nb2ScSnC2 MAX-phases quaternary compounds. The V2ScSnC2 and Nb2ScSnC2 co...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-05-01
|
| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423006750 |
| _version_ | 1797798829971472384 |
|---|---|
| author | Mohammed Bendjemai Ahmed Azzouz Rached Mudasser Husain Ali Bentouaf Nasir Rahman Vineet Tirth Ali Algahtani Abdulaziz H. Alghtani Tawfiq Al-Mughanam |
| author_facet | Mohammed Bendjemai Ahmed Azzouz Rached Mudasser Husain Ali Bentouaf Nasir Rahman Vineet Tirth Ali Algahtani Abdulaziz H. Alghtani Tawfiq Al-Mughanam |
| author_sort | Mohammed Bendjemai |
| collection | DOAJ |
| description | In this research, the approach of FP-LAPW (full potential linearized augmented plane wave) is employed within WIEN2K for the investigations of structural, thermodynamic, electronic, and mechanical properties of the V2ScSnC2 and Nb2ScSnC2 MAX-phases quaternary compounds. The V2ScSnC2 and Nb2ScSnC2 compounds exist in “α” and “β” polymorph structures. The formation energies (Eform) investigated insure that the α-polymorph is more stable than the β one. As it happens, Nb2ScSnC2 is more stable than V2ScSnC2. The Nb2ScSnC2 has an enhanced mechanical property compared to the V2ScSnC2 compound. The elastic constants (ECs) of interested materials fulfill all the conditions of mechanical stability and revealed a ductile nature. The predicted Cauchy's pressure and Poisson's ratio possess positive values signifying the ionic character of the V2ScSnC2 compound. The quaternary Nb2ScSnC2 compound exists as amalgamation of covalent and ionic bonds with a predominance of the ionic bonding character. The high melting temperature and high Debye temperature of V2ScSnC2 and Nb2ScSnC2 make them suitable for use in harsh environments. Furthermore, they exhibit potential as a promising material for thermal barrier coatings (TBCs). Electronic structure analysis confirm the metallic character of the two interested compounds. At high temperatures and pressures the thermodynamic properties including the Cv (Heat capacity) and ƟD (Debye temperature) are explored. We deem that this study of quaternary MAX-phase compounds will bring new insight for the experimentalists to employ for their future applications. |
| first_indexed | 2024-03-13T04:09:46Z |
| format | Article |
| id | doaj.art-d10b06d835794ccf87323f69af7ea93f |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-13T04:09:46Z |
| publishDate | 2023-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-d10b06d835794ccf87323f69af7ea93f2023-06-21T06:56:18ZengElsevierJournal of Materials Research and Technology2238-78542023-05-012432113221First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phasesMohammed Bendjemai0Ahmed Azzouz Rached1Mudasser Husain2Ali Bentouaf3Nasir Rahman4Vineet Tirth5Ali Algahtani6Abdulaziz H. Alghtani7Tawfiq Al-Mughanam8Physical Engineering Laboratory, University of Tiaret, 14000, AlgeriaMagnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, Algeria; Corresponding author.Institute of Condensed Matter and Material Physics, Department of Physics, Peking University Beijing, 100871, PR China; Corresponding author.Laboratory of Physical Chemistry of Advanced Materials, Djillali Liabés University of Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria; Faculty of Technology, Dr. Moulay, Tahar University of Saida, 20000, Saida, AlgeriaDepartment of Physics, University of Lakki Marwat, 28420, Lakki Marwat, Khyber Pukhtunkhwa, Pakistan; Corresponding author.Mechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Kingdom of Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box 9004, Abha, 61413, Asir, Kingdom of Saudi ArabiaMechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Kingdom of Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box 9004, Abha, 61413, Asir, Kingdom of Saudi ArabiaDepartment of Mechanical Engineering, College of Engineering, Taif University, P.O. Box 11099, Taif, 21944, Kingdom of Saudi ArabiaDepartment of Mechanical Engineering, College of Engineering, King Faisal University, P.O. Box 380, Al-Ahsa, 31982, Kingdom of Saudi ArabiaIn this research, the approach of FP-LAPW (full potential linearized augmented plane wave) is employed within WIEN2K for the investigations of structural, thermodynamic, electronic, and mechanical properties of the V2ScSnC2 and Nb2ScSnC2 MAX-phases quaternary compounds. The V2ScSnC2 and Nb2ScSnC2 compounds exist in “α” and “β” polymorph structures. The formation energies (Eform) investigated insure that the α-polymorph is more stable than the β one. As it happens, Nb2ScSnC2 is more stable than V2ScSnC2. The Nb2ScSnC2 has an enhanced mechanical property compared to the V2ScSnC2 compound. The elastic constants (ECs) of interested materials fulfill all the conditions of mechanical stability and revealed a ductile nature. The predicted Cauchy's pressure and Poisson's ratio possess positive values signifying the ionic character of the V2ScSnC2 compound. The quaternary Nb2ScSnC2 compound exists as amalgamation of covalent and ionic bonds with a predominance of the ionic bonding character. The high melting temperature and high Debye temperature of V2ScSnC2 and Nb2ScSnC2 make them suitable for use in harsh environments. Furthermore, they exhibit potential as a promising material for thermal barrier coatings (TBCs). Electronic structure analysis confirm the metallic character of the two interested compounds. At high temperatures and pressures the thermodynamic properties including the Cv (Heat capacity) and ƟD (Debye temperature) are explored. We deem that this study of quaternary MAX-phase compounds will bring new insight for the experimentalists to employ for their future applications.http://www.sciencedirect.com/science/article/pii/S2238785423006750DFT investigations312-MAX phasesStructural propertiesThermodynamic propertiesMechanical propertiesThermal barrier coatings |
| spellingShingle | Mohammed Bendjemai Ahmed Azzouz Rached Mudasser Husain Ali Bentouaf Nasir Rahman Vineet Tirth Ali Algahtani Abdulaziz H. Alghtani Tawfiq Al-Mughanam First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases Journal of Materials Research and Technology DFT investigations 312-MAX phases Structural properties Thermodynamic properties Mechanical properties Thermal barrier coatings |
| title | First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases |
| title_full | First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases |
| title_fullStr | First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases |
| title_full_unstemmed | First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases |
| title_short | First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M=V or Nb) quaternary compounds for 312 MAX phases |
| title_sort | first principles calculations to investigate structural elastic and thermodynamic properties of new m2scsnc2 m v or nb quaternary compounds for 312 max phases |
| topic | DFT investigations 312-MAX phases Structural properties Thermodynamic properties Mechanical properties Thermal barrier coatings |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423006750 |
| work_keys_str_mv | AT mohammedbendjemai firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT ahmedazzouzrached firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT mudasserhusain firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT alibentouaf firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT nasirrahman firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT vineettirth firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT alialgahtani firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT abdulazizhalghtani firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases AT tawfiqalmughanam firstprinciplescalculationstoinvestigatestructuralelasticandthermodynamicpropertiesofnewm2scsnc2mvornbquaternarycompoundsfor312maxphases |