Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations
Yazarlar (3)
Nihat Arıkan Osmaniye Korkut Ata Üniversitesi, Türkiye
Selgin Al İzmir Demokrasi Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Modeling (Q3) | ||
| Dergi ISSN | 1610-2940 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2022 |
| Cilt / Sayı / Sayfa | 28 / 11 / 366–0 | DOI | 10.1007/s00894-022-05358-7 |
| Makale Linki | http://dx.doi.org/10.1007/s00894-022-05358-7 | ||
| Özet |
| Due to growing interest to predict and design new potential Heusler alloys by using theoretical calculations and highly functional software, research on Heusler alloys has taken great attention. From this point of view, this study considers investigation of X2MgAl (X = Sc, Ti and Y) alloys by adopting first principles calculations for the first time. A thorough investigation has been carried out to reveal these alloys’ mechanical, electronic, vibrational and thermodynamic properties. It is seen that all alloys have negative formation energies as − 0.278 eV/atom for Sc2MgAl, − 0.058 eV/atom for Ti2MgAl and − 0.304 eV/atom for Y2MgAl which indicates synthesisability and thermodynamic stability. Mechanical stability investigations based on the elastic constants of alloys have revealed that all alloys are mechanically stable. The electronic band structures of alloys demonstrate that X2MgAl (X = Sc, Ti and Y) alloys are … |
| Anahtar Kelimeler |
| DFT | Elastic constant | Electronic structure | First principle | Phonon |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 17 |
| Scopus | 15 |
| Web of Science | 13 |