DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, Pt
Abstract The invention of superconductivity in quaternary borocarbides has been attracted great attraction in the recent time. Here, the elastic, electronic, thermal, superconducting and optical features of borocarbides materials AX2B2C (A = Y, La, Th and X = Pd, Pt) have been explored through ab-in...
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Nature Portfolio
2025-08-01
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| Online Access: | https://doi.org/10.1038/s41598-025-15759-2 |
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| author | Md. Atikur Rahman Asma Khatun Dayal Chandra Roy Mezba Chowdhury Ahmad Irfan |
| author_facet | Md. Atikur Rahman Asma Khatun Dayal Chandra Roy Mezba Chowdhury Ahmad Irfan |
| author_sort | Md. Atikur Rahman |
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| description | Abstract The invention of superconductivity in quaternary borocarbides has been attracted great attraction in the recent time. Here, the elastic, electronic, thermal, superconducting and optical features of borocarbides materials AX2B2C (A = Y, La, Th and X = Pd, Pt) have been explored through ab-initio method with the help of CASTEP code. To explore the physical features of AX2B2C (A = Y, La, Th and X = Pd, Pt) we used the well-known density functional simulation (DFT) in addition to generalized gradient approximations (GGA). The examined structural features displayed well covenant to the experimental data. The dynamical stability of the materials AX2B2C (A = Y, La and X = Pd, Pt) was ensured by the positive phonon dispersion curves where the heavier atoms (Y, La, Pd and Pt) contribute most to create the acoustic modes and lighter B and C atoms contribute most to create the optical modes. The investigated elastic constants (C ij) hold Born’s constancy standards and confirmed the mechanical constancy of the titled materials. The large Young’s, bulk, and shear moduli of Pt-based superconductors AX2B2C (A = Y, La, Th and X = Pt) than Pd- based borocarbides ensure their high resistance to volume, length and shear deformation. The studied borocarbides phases show ductile nature in order to their Pugh’s and Poisson’s ratio values (B/G > 1.75 and υ > 0.26). The high machinable index confirm the damage-tolerant, high lubricant and lower friction values which ensures the industrial applications of the titled phases. The moderate Debye temperature ensure the thermal conductive nature of these compounds. The extremely elevated melting temperature and very low minimum thermal conductivity (K min) confirm the TBC like behavior of these materials whereas the compounds LaPt2B2C and ThPt2B2C contributes the most. The calculated transition temperatures, T c of AX2B2C (A = Y, La, Th and X = Pd, Pt) show well accord with the experimental transition temperatures (T C). Finally, extraordinary reflectivity in the infrared energy site also ensure the TBC nature of these superconductors. |
| format | Article |
| id | doaj-art-4bfa69e31c4b4e12b171dc21f7210733 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-08-01 |
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| spelling | doaj-art-4bfa69e31c4b4e12b171dc21f72107332025-08-20T03:46:54ZengNature PortfolioScientific Reports2045-23222025-08-0115112410.1038/s41598-025-15759-2DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, PtMd. Atikur Rahman0Asma Khatun1Dayal Chandra Roy2Mezba Chowdhury3Ahmad Irfan4Department of Physics, Pabna University of Science and TechnologyDepartment of Physics, Hajee Mohammad Danesh Science and Technology UniversityDepartment of Physics, Pabna University of Science and TechnologyDepartment of Physics, Pabna University of Science and TechnologyDepartment of Chemistry, College of Science, King Khalid UniversityAbstract The invention of superconductivity in quaternary borocarbides has been attracted great attraction in the recent time. Here, the elastic, electronic, thermal, superconducting and optical features of borocarbides materials AX2B2C (A = Y, La, Th and X = Pd, Pt) have been explored through ab-initio method with the help of CASTEP code. To explore the physical features of AX2B2C (A = Y, La, Th and X = Pd, Pt) we used the well-known density functional simulation (DFT) in addition to generalized gradient approximations (GGA). The examined structural features displayed well covenant to the experimental data. The dynamical stability of the materials AX2B2C (A = Y, La and X = Pd, Pt) was ensured by the positive phonon dispersion curves where the heavier atoms (Y, La, Pd and Pt) contribute most to create the acoustic modes and lighter B and C atoms contribute most to create the optical modes. The investigated elastic constants (C ij) hold Born’s constancy standards and confirmed the mechanical constancy of the titled materials. The large Young’s, bulk, and shear moduli of Pt-based superconductors AX2B2C (A = Y, La, Th and X = Pt) than Pd- based borocarbides ensure their high resistance to volume, length and shear deformation. The studied borocarbides phases show ductile nature in order to their Pugh’s and Poisson’s ratio values (B/G > 1.75 and υ > 0.26). The high machinable index confirm the damage-tolerant, high lubricant and lower friction values which ensures the industrial applications of the titled phases. The moderate Debye temperature ensure the thermal conductive nature of these compounds. The extremely elevated melting temperature and very low minimum thermal conductivity (K min) confirm the TBC like behavior of these materials whereas the compounds LaPt2B2C and ThPt2B2C contributes the most. The calculated transition temperatures, T c of AX2B2C (A = Y, La, Th and X = Pd, Pt) show well accord with the experimental transition temperatures (T C). Finally, extraordinary reflectivity in the infrared energy site also ensure the TBC nature of these superconductors.https://doi.org/10.1038/s41598-025-15759-2Borocarbides superconductorsDFT reproductionStructural featuresMechanical and electronic propertiesThermal and superconducting behaviorOptical features |
| spellingShingle | Md. Atikur Rahman Asma Khatun Dayal Chandra Roy Mezba Chowdhury Ahmad Irfan DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, Pt Scientific Reports Borocarbides superconductors DFT reproduction Structural features Mechanical and electronic properties Thermal and superconducting behavior Optical features |
| title | DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, Pt |
| title_full | DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, Pt |
| title_fullStr | DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, Pt |
| title_full_unstemmed | DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, Pt |
| title_short | DFT simulation to study the mechanical, electronic, thermal and superconducting properties of borocarbides materials AX2B2C where A = Y, La, Th and X = Pd, Pt |
| title_sort | dft simulation to study the mechanical electronic thermal and superconducting properties of borocarbides materials ax2b2c where a y la th and x pd pt |
| topic | Borocarbides superconductors DFT reproduction Structural features Mechanical and electronic properties Thermal and superconducting behavior Optical features |
| url | https://doi.org/10.1038/s41598-025-15759-2 |
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