Thermodynamic Modeling of the Al-Ba and Ba-Ge Systems Supported by First-Principles Calculations
Yazarlar (6)
Université De Batna 1, Cezayir
Université De Batna 1, Cezayir
Université De Batna 1, Cezayir
Prof. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Phase Equilibria and Diffusion (Q3) | ||
| Dergi ISSN | 1547-7037 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2019 |
| Cilt / Sayı / Sayfa | 40 / 2 / 195–205 | DOI | 10.1007/s11669-019-00714-2 |
| Makale Linki | http://link.springer.com/10.1007/s11669-019-00714-2 | ||
| Özet |
| The phase diagrams of Al-Ba and Ba-Ge systems are optimized by coupling the CALPHAD approach and first-principles calculations. The binary intermetallic compounds were treated as stoichiometric phases. The total energies of nine intermetallic compounds: Al4Ba, Al13Ba7, Al5Ba3, Al5Ba4, Ba2Ge, Ba5Ge3, BaGe, -Ba3Ge4 and BaGe2 were calculated by first-principles calculation using density functional theory approximation as implemented in the VASP (Vienna Ab-initio Simulation Package) code and used in the CALPHAD approach to assess the two systems. The liquid solutions are described by the Redlich-Kister polynomial model. A set of thermodynamic parameters were obtained for the Al-Ba and Ba-Ge systems. The calculated phase diagrams and thermodynamic properties are in good agreement with most of the accuracy available data. |
| Anahtar Kelimeler |
| Al-Ba alloys, Ba-Ge alloys, CALPHAD, first-principles calculation, phase diagram, thermodynamics |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 5 |
| Google Scholar | 10 |