Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach
Abstract The CsCl-structured MgCa intermetallic compound was examined through computational quantum mechanics, employing DFT methodology via CASTEP implementation. Analysis of volumetric energy correlations revealed fundamental parameters: a 3.868 Å lattice dimension, 27.99 GPa compressibility facto...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-05-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-03689-y |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850231501784875008 |
|---|---|
| author | Abdelfateh Benmakhlouf Nadhira Bioud M. A. Ghebouli M. Fatmi Razan A. Alshgari Saikh Mohammad Mika Sillanpää |
| author_facet | Abdelfateh Benmakhlouf Nadhira Bioud M. A. Ghebouli M. Fatmi Razan A. Alshgari Saikh Mohammad Mika Sillanpää |
| author_sort | Abdelfateh Benmakhlouf |
| collection | DOAJ |
| description | Abstract The CsCl-structured MgCa intermetallic compound was examined through computational quantum mechanics, employing DFT methodology via CASTEP implementation. Analysis of volumetric energy correlations revealed fundamental parameters: a 3.868 Å lattice dimension, 27.99 GPa compressibility factor, and corresponding pressure coefficient of 3.70. The LDA framework produced crystallographic and mechanical flexibility values consistent with previously published computational findings. Thermophysical behavior was quantified using Debye quasi-harmonic approximations spanning thermal conditions (0–800 K) and compression states (0–10 GPa). Under standard reference conditions (P = 0 GPa, T = 0 K), the characteristic vibrational temperature parameter reached 319.23 K, exhibiting remarkable concordance with the independently calculated elastic-based estimate of 321.1 K. |
| format | Article |
| id | doaj-art-904e971be3644742b6391f5abe6bd408 |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-904e971be3644742b6391f5abe6bd4082025-08-20T02:03:31ZengNature PortfolioScientific Reports2045-23222025-05-0115111210.1038/s41598-025-03689-yStructural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approachAbdelfateh Benmakhlouf0Nadhira Bioud1M. A. Ghebouli2M. Fatmi3Razan A. Alshgari4Saikh Mohammad5Mika Sillanpää6Laboratory of Materials and Electronic SystemsFaculty of Sciences and Technology, Mohamed El Bachir El Ibrahimi University of Bordj BouArreridjFaculty of Sciences and Technology, University of Mohamed El Bachir El Ibrahimi-Bordj BouArreridjResearch Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1Research Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1Department of Chemistry, College of Science, King Saud UniversityDepartment of Chemistry, College of Science, King Saud UniversityDepartment of Biological and Chemical Engineering, Aarhus UniversityAbstract The CsCl-structured MgCa intermetallic compound was examined through computational quantum mechanics, employing DFT methodology via CASTEP implementation. Analysis of volumetric energy correlations revealed fundamental parameters: a 3.868 Å lattice dimension, 27.99 GPa compressibility factor, and corresponding pressure coefficient of 3.70. The LDA framework produced crystallographic and mechanical flexibility values consistent with previously published computational findings. Thermophysical behavior was quantified using Debye quasi-harmonic approximations spanning thermal conditions (0–800 K) and compression states (0–10 GPa). Under standard reference conditions (P = 0 GPa, T = 0 K), the characteristic vibrational temperature parameter reached 319.23 K, exhibiting remarkable concordance with the independently calculated elastic-based estimate of 321.1 K.https://doi.org/10.1038/s41598-025-03689-yMgCa intermetallic compoundDFT, Ab-initio calculationsElastic constantsStructural and thermodynamic properties. |
| spellingShingle | Abdelfateh Benmakhlouf Nadhira Bioud M. A. Ghebouli M. Fatmi Razan A. Alshgari Saikh Mohammad Mika Sillanpää Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach Scientific Reports MgCa intermetallic compound DFT, Ab-initio calculations Elastic constants Structural and thermodynamic properties. |
| title | Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach |
| title_full | Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach |
| title_fullStr | Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach |
| title_full_unstemmed | Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach |
| title_short | Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach |
| title_sort | structural elastic and thermodynamic properties of cubic cscl type mgca using ab initio approach |
| topic | MgCa intermetallic compound DFT, Ab-initio calculations Elastic constants Structural and thermodynamic properties. |
| url | https://doi.org/10.1038/s41598-025-03689-y |
| work_keys_str_mv | AT abdelfatehbenmakhlouf structuralelasticandthermodynamicpropertiesofcubiccscltypemgcausingabinitioapproach AT nadhirabioud structuralelasticandthermodynamicpropertiesofcubiccscltypemgcausingabinitioapproach AT maghebouli structuralelasticandthermodynamicpropertiesofcubiccscltypemgcausingabinitioapproach AT mfatmi structuralelasticandthermodynamicpropertiesofcubiccscltypemgcausingabinitioapproach AT razanaalshgari structuralelasticandthermodynamicpropertiesofcubiccscltypemgcausingabinitioapproach AT saikhmohammad structuralelasticandthermodynamicpropertiesofcubiccscltypemgcausingabinitioapproach AT mikasillanpaa structuralelasticandthermodynamicpropertiesofcubiccscltypemgcausingabinitioapproach |