دورية أكاديمية
First-principles study of electronic, mechanical, and optical properties of M3GaB2 (M = Ti, Hf) MAX phases
| العنوان: | First-principles study of electronic, mechanical, and optical properties of M3GaB2 (M = Ti, Hf) MAX phases |
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| المؤلفون: | A.K.M. Naim Ishtiaq, Md Nasir Uddin, Noor Afsary, Md Koushik Alam, Shariful Islam, Md Omar Faruk Rasel, Md Ashraf Ali, Karimul Hoque |
| المصدر: | Heliyon, Vol 10, Iss 13, Pp e33651- (2024) |
| بيانات النشر: | Elsevier, 2024. |
| سنة النشر: | 2024 |
| المجموعة: | LCC:Science (General) LCC:Social sciences (General) |
| مصطلحات موضوعية: | DFT study, MAX phases, Mechanical properties, Electronic properties, Optical properties, Science (General), Q1-390, Social sciences (General), H1-99 |
| الوصف: | Integrating ceramic and metallic properties in MAX phases makes them highly desirable for diverse technological applications. In this study, through first-principles density functional theory (DFT), we investigated the physical properties of two new 312 MAX compounds, M3GaB2 (M = Ti, Hf). Chemical stability is confirmed via formation energy assessment, while mechanical stability is established by determining elastic stiffness constants. A thorough analysis of mechanical behaviors includes bulk modulus, shear modulus, Young's modulus, and hardness parameters. M3GaB2 demonstrates elastic constants and moduli closely aligned with other 312 carbides. Understanding the electronic band structure and density of states (DOS) sheds light on metallic properties, with anisotropy in electrical conductivity clarified through energy dispersion analysis. Investigation of photon interaction with titled compounds, including dielectric constants (real and imaginary parts), refractive index, absorption coefficient, photoconductivity, reflectivity, and energy loss function, has been carried out. The potential of M3GaB2 borides as a coating to reduce solar is evaluated based on the reflectivity spectra. These findings deepen our understanding of material properties and suggest diverse applications for M3GaB2 in various technological domains. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2405-8440 |
| Relation: | http://www.sciencedirect.com/science/article/pii/S2405844024096828; https://doaj.org/toc/2405-8440 |
| DOI: | 10.1016/j.heliyon.2024.e33651 |
| URL الوصول: | https://doaj.org/article/a64d8889fa7d431d90bd55ac0b32a93f |
| رقم الأكسشن: | edsdoj.64d8889fa7d431d90bd55ac0b32a93f |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 24058440 |
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| DOI: | 10.1016/j.heliyon.2024.e33651 |