Ni2VAl Bileşiğinin Mekanik, Elastik ve Termodinamik Özelliklerinin İncelenmesi

Bu çalışmada teknolojik öneme haiz Heusler ailesinden Ni2VAl bileşiğinin yapısal, mekanik ve termo dinamik özellikleri ilk prensipler yöntemi ile teorik olarak incelenmiştir. Öncelikle bileşiğin temel durumunu ve en düşük enerji seviyesini belirlemek için yapısal optimizasyon yapılmış, yapısal optimizasyon neticesinde elde edilen optimize parametreler kullanılarak elastik sabitler hesaplanmıştır. Hesaplanan örgü parametresi önceki çalışmalar ile uyum içeresindedir. Ayrıca belirlenen elastik sabitler mekanik kararlılık kriterlerini karşıladığından elastik modül, Vicker sertliği, erime sıcaklığı, Debye sıcaklığı, ses hızları, minimum termal iletkenlik ve anizotropi incelenmiştir. Çalışılan malzemenin Vicker sertliği ve sünek/kırılgan doğası analiz edilmiştir. Ayrıca iç enerji, titreşim enerjisi, entropi ve özgül ısı kapasitesi 0-800 K sıcaklık aralığında değerlendirilmiştir. Hesaplamalarda açık kaynak Quantum Espresso yazılımı ve bu yazılım ile dağıtımı yapılan thermo_pw paketi tercih edilmiştir. Yapılan çalışma ile Ni2VAl bileşiğinin mekanik kararlı, sünek, anizotrop ve yumuşak olduğu görüldü.

Anahtar Kelimeler:

Heusler bileşikler, L21-tipi Ni2VAl, Mekanik özellikler, Termodinamik özellikler, Elastik modülü, Anizotropi

Investigation of Mechanical, Elastic and Thermodynamic Properties of Ni2VAl Compound

In this study, the structural, mechanical, and thermodynamic properties of Ni2VAl compound from Heusler family, which has technological importance, were investigated theoretically by first principles method. Firstly, structural optimization was performed to determine the ground state and lowest energy level of the compound, and elastic constants were calculated using the optimized parameters obtained as a result of structural optimization. The calculated lattice parameter agrees with previous studies. In addition, elastic modulus, Vicker hardness, melting temperature, Debye temperature, sound velocities, minimum thermal conductivity and anisotropy were investigated since the determined elastic constants meet the mechanical stability criteria. The Vicker hardness and ductile/brittle nature of the studied material were analyzed. In addition, internal energy, vibrational energy, entropy, and specific heat capacity were evaluated in the temperature range of 0-800 K. In calculations, open-source Quantum Espresso software and thermo_pw package distributed with this software were preferred. With the study, it was seen that the Ni2VAl compound was mechanically stable, ductile, anisotropic, and soft.

Keywords:

Heusler compounds, L21-type Ni2VAl, Mechanical properties, Thermodynamic properties, Elastic modulus, Anisotropy,

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