Ti3Al Yapısal ve Elastik Özelliklerinin Teorik Araştırılması

Abstract

Ti₃Al bileşiğinin yapısal ve elastik özellikleri genelleştirilmiş gradiyent yaklaşımı (GGA) kullanılarak yoğunluk fonksiyoneli teorisi (DFT) dayalı ab initio metoduyla incelendi. Ti₃Al bileşiğinin bağımsız elastik sabitleri hesaplandı ve sonuçlar Ti₃Al bileşiğinin mekanik olarak kararlı olduğunu gösterdi. Ti₃Al bileşiğinin örgü sabiti, elastik sabitler, hacim ve kayma modülü, Young modülü ve Poisson oranı gibi bazı polikristal büyüklükler hesaplanan elastik sabitlerden türetilmiştir.  Elde edilen sonuçlar mevcut deneysel ve teorik sonuçlarla karşılaştırıldı.

Keywords

• Elastik sabit,Yoğunluk fonksiyoneli teorisi,Ti3Al

A Theoretical Study on Structural and Elastic Properties of Ti3Al

Abstract

The structural and elastic properties of Ti₃Al compound were investigated using the generalized gradient approximation (GGA) with ab initio method based on density functional theory (DFT). The independent elastic constantsof Ti₃Al compound were calculated and the results show that Ti₃Al compound is mechanically stable. Some polycrystalline quantities such as the lattice constant, elastic constants, bulk and shear modulus, Young’s modulus, and Poisson’s ratio of Ti₃Al compound were derived from calculatedelastic constants. The obtained results were compared with the existing experimental and other theoretical data.

Keywords

• Elastic constant,Density functional theory,Ti3Al

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