Tahsin ÖZER, Muhammet KARATAŞLI, Süleyman ÇABUK

Ti3Al Yapısal ve Elastik Özelliklerinin Teorik Araştırılması

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.

Anahtar Kelimeler:

Elastik sabit, Yoğunluk fonksiyoneli teorisi, Ti3Al

A Theoretical Study on Structural and Elastic Properties of Ti3Al

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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