Ab initio Yöntemler ile Ni2ScAl Bileşiğinin Mekanik ve Termodinamik Özelliklerinin İncelenmesi

Öz

Çalışmada Ni2ScAl full Heusler bileşiğinin mekanik ve termodinamik özellikleri araştırılmıştır. Bu amaçla, önce yapısal optimizasyon yapılmış akabinde elastik sabitler hesaplanmıştır. Hesaplanan elastik sabitlerin kararlılık kriterlerini sağladığından dolayı elastik modülü hesaplanmış ve anizotropisi incelenmiştir. Debye sıcaklığı, Gruneisen sabiti ve termal iletkenlikleri tahmin edilmiştir. Yapılan hesaplamalar sonucunda Ni2ScAl bileşiği sert olmayıp, anizotrop ve sünek özellik göstermesi beklenmektedir. Küçük minimum termal iletkenliğe sahip olmasından dolayı, ısıl yalıtkan olarak kullanılabilir.

Anahtar Kelimeler

• Ni2ScAl
• Heusler
• Elastik sabitler
• Termodinamik

Investigation of Mechanical and Thermodynamic Properties of Ni2ScAl Compound by Ab initio Methods

Abstract

In this study, the mechanical and thermodynamic properties of Ni2ScAl full Heusler compound were investigated. For this purpose, first structural optimization was made, and then elastic constants were calculated. Since the calculated elastic constants meet the stability criteria, the elastic modulus was calculated, and its anisotropy was examined. Debye temperature, Gruneisen constant and thermal conductivities were estimated. As a result of the calculations, it is expected that the Ni2ScAl compound is not hard but will show anisotropic and ductile properties. It can be used as a thermal insulator due to its small minimum thermal conductivity.

Keywords

• Ni2ScAl
• Heusler
• Elastic constant
• Thermodynamic

Kaynakça

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