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A theoretical approach to the structural, elastic and electronic properties of Ti8−xV4−yMoxyzAl4−z lightweight shape memory alloys for biomaterial implant applications       
Yazarlar
Doç. Dr. Cengiz SOYKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Özet
The physical properties of the off-stoichiometric Ti8−xV4−yMox+y+zAl4−z alloys to reduce toxic effects and increase biomaterial efficiency have been studied systematically with Density Functional Theory (DFT) based ab-initio calculation methods. The calculated formation and cohesive energies show that thermodynamic and structural stability of the Ti8−xV4−yMox+y+zAl4−z alloys increases due to the increase in Mo concentration. The results of Pugh's ratio (G/B) show that the ductility of all phases decreases with increasing Mo concentration (0.15 → 0.35). The plasticity of the Ti8−xV4−yMox+y+zAl4−z alloys is downgraded with the increase of Mo concentration by the Poisson's ratio υ. The Young's modulus E of Ti8V4Mo3Al1 and Ti8V3Mo4Al1 phases were calculated as 49.84 GPa and 48.71 GPa, respectively. These phases are very suitable candidates for real biomaterial applications. Further, the electronic structure shows that as Mo concentration increases the Ti-3d-Mo-4d bonds become stronger and phases become more stable by the effect of Ti–Mo bonds.
Anahtar Kelimeler
Ab-initio calculations | Electronic structure | Lightweight shape memory alloys | Mechanical properties | Ti V Mo Al alloy 8−x 4−y x+y+z 4−z
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Physica B: Condensed Matter
Dergi ISSN 0921-4526
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 12-2020
Cilt No 598
Sayı 1
Sayfalar 412416 / 0
Doi Numarası 10.1016/j.physb.2020.412416
Makale Linki https://linkinghub.elsevier.com/retrieve/pii/S0921452620304233