A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method
The M2GaB (M = Ti, Zr, Mo, Hf) MAX phase borides were investigated in the present study. We have calculated the fracture toughness, brittleness index, acoustic behavior, Mulliken bond-overlap population, theoretical Vickers hardness, f-index, phonon, charge density mapping, and thermodynamic and opt...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-09-01
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| Series: | Results in Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590048X23000766 |
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| author | S. Islam M.R. Rana K. Hoque G.G. Biswas M.E. Hossain M.M. Hossain M.M. Uddin S.H. Naqib M.A. Ali |
| author_facet | S. Islam M.R. Rana K. Hoque G.G. Biswas M.E. Hossain M.M. Hossain M.M. Uddin S.H. Naqib M.A. Ali |
| author_sort | S. Islam |
| collection | DOAJ |
| description | The M2GaB (M = Ti, Zr, Mo, Hf) MAX phase borides were investigated in the present study. We have calculated the fracture toughness, brittleness index, acoustic behavior, Mulliken bond-overlap population, theoretical Vickers hardness, f-index, phonon, charge density mapping, and thermodynamic and optical properties via the density functional theory (DFT). To assess the correctness of our calculations, we revisit the lattice constants, band structure, density of states, elastic constants, mechanical stabilities, and dynamic stabilities. We studied these compounds' formation energies, elastic constants Cij, and phonon dispersion curves to evaluate their chemical, mechanical, and dynamical stability. The fracture toughness and brittleness index were calculated to determine the crack extension and damage tolerance resistance. The acoustic behavior was also studied. The Mulliken bond population was used to investigate the distribution of electrons between the atomic bonds and to determine the compounds' Vickers hardness. Calculating the f-index, we analyzed the bonding strength along the a- and c-directions. The essential thermodynamic properties of M2GaB (M = Ti, Zr, Mo, Hf) compounds were calculated to understand their thermal response at different temperatures and possible applications. Finally, we computed the optical properties to assess their electronic response to the incident photon and predict the possibility of their use. |
| first_indexed | 2024-03-12T00:08:56Z |
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| id | doaj.art-2fd125179ec145e3b3822ad3ae48b33e |
| institution | Directory Open Access Journal |
| issn | 2590-048X |
| language | English |
| last_indexed | 2024-03-12T00:08:56Z |
| publishDate | 2023-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Materials |
| spelling | doaj.art-2fd125179ec145e3b3822ad3ae48b33e2023-09-16T05:31:35ZengElsevierResults in Materials2590-048X2023-09-0119100438A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT methodS. Islam0M.R. Rana1K. Hoque2G.G. Biswas3M.E. Hossain4M.M. Hossain5M.M. Uddin6S.H. Naqib7M.A. Ali8Physics Discipline, Khulna University, Khulna, 9208, Bangladesh; Advanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, BangladeshPhysics Discipline, Khulna University, Khulna, 9208, Bangladesh; Advanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, BangladeshPhysics Discipline, Khulna University, Khulna, 9208, Bangladesh; Corresponding author.Physics Discipline, Khulna University, Khulna, 9208, BangladeshPhysics Discipline, Khulna University, Khulna, 9208, BangladeshAdvanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, Bangladesh; Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, BangladeshAdvanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, Bangladesh; Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, BangladeshAdvanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, Bangladesh; Department of Physics, University of Rajshahi, Rajshahi, 6205, BangladeshAdvanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, Bangladesh; Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, Bangladesh; Corresponding author.Advanced Computational Materials Research Laboratory (ACMRL), Department of Physics, Chittagong University of Engineering and Technology (CUET), Chattogram, 4349, Bangladesh.The M2GaB (M = Ti, Zr, Mo, Hf) MAX phase borides were investigated in the present study. We have calculated the fracture toughness, brittleness index, acoustic behavior, Mulliken bond-overlap population, theoretical Vickers hardness, f-index, phonon, charge density mapping, and thermodynamic and optical properties via the density functional theory (DFT). To assess the correctness of our calculations, we revisit the lattice constants, band structure, density of states, elastic constants, mechanical stabilities, and dynamic stabilities. We studied these compounds' formation energies, elastic constants Cij, and phonon dispersion curves to evaluate their chemical, mechanical, and dynamical stability. The fracture toughness and brittleness index were calculated to determine the crack extension and damage tolerance resistance. The acoustic behavior was also studied. The Mulliken bond population was used to investigate the distribution of electrons between the atomic bonds and to determine the compounds' Vickers hardness. Calculating the f-index, we analyzed the bonding strength along the a- and c-directions. The essential thermodynamic properties of M2GaB (M = Ti, Zr, Mo, Hf) compounds were calculated to understand their thermal response at different temperatures and possible applications. Finally, we computed the optical properties to assess their electronic response to the incident photon and predict the possibility of their use.http://www.sciencedirect.com/science/article/pii/S2590048X23000766MAX phaseDFT studyMechanical propertiesThermal propertiesOptical properties |
| spellingShingle | S. Islam M.R. Rana K. Hoque G.G. Biswas M.E. Hossain M.M. Hossain M.M. Uddin S.H. Naqib M.A. Ali A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method Results in Materials MAX phase DFT study Mechanical properties Thermal properties Optical properties |
| title | A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method |
| title_full | A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method |
| title_fullStr | A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method |
| title_full_unstemmed | A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method |
| title_short | A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method |
| title_sort | comprehensive exploration of the physical properties of m2gab m ti zr mo hf through dft method |
| topic | MAX phase DFT study Mechanical properties Thermal properties Optical properties |
| url | http://www.sciencedirect.com/science/article/pii/S2590048X23000766 |
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