Investigation of Elastic and Thermodynamic Properties of Ni2TiAl Compound by First Principles Method

Abstract

In this study, structural, elastic and thermodynamic properties of Ni2TiAl compound in cubic L21 structure were investigated by using Quantum-Espresso software based on Density Functional Theory (DFT). After it was seen that the compound was mechanically stable, its elastic modulus, anisotropy, Vicker hardness and melting temperatures were calculated. As a result of calculations and analyzes, it is thought that the compound may be a candidate material for high temperature applications, since it has a melting temperature of over 1000K. Since it has a Vicker hardness of less than 10 GPa, it is in the soft material class. Anisotropy analysis showed that the material was anisotropic

Keywords

• Ni2TiAl
• Elastic properties
• Thermodynamic properties
• DFT.

İlk Prensipler Yöntemi ile Ni2TiAl Bileşiğinin Elastik ve Termodinamik Özelliklerinin İncelenmesi

Abstract

Bu çalışmada Yoğunluk Fonksiyoneli Teorisi (DFT)’ne dayanan Quantum-Espresso yazılımı kullanılarak kübik L21 yapıda Ni2TiAl bileşiğinin yapısal, elastik ve termodinamik özellikleri incelenmiştir. Bileşiğin mekanik kararlı olduğu görüldükten sonra elastik modülü, anizotropisi, Vicker sertliği ve erime sıcaklıkları hesaplanmıştır. Hesaplamalar ve analizler sonucunda bileşiğin 1000K üzeri erime sıcaklığına sahip olmasından dolayı yüksek sıcaklık uygulamaları için aday malzeme olabileceği düşünülmektedir. 10 GPa altı Vicker sertliğine sahip olmasından dolayı yumuşak malzeme sınıfına girmektedir. Anizotropi analizlerinden malzemenin anizotrop olduğu görüldü.

Keywords

• Ni2TiAl
• Elastik özellikler
• Termodinamik özellikler
• DFT.

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