Ni2VAl Bileşiğinin Mekanik, Elastik ve Termodinamik Özelliklerinin İncelenmesi

Yıl 2023, Cilt: 23 Sayı: 2, 466 - 473, 03.05.2023

Tahsin Özer Nihat Arıkan

https://doi.org/10.35414/akufemubid.1143362

Öz

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

Destekleyen Kurum

Ulusal Yüksek Başarımlı Hesaplama Merkezi (UHeM) ve Osmaniye Korkut Ata Üniversitesi BAP Koordinasyon Birimi tarafından desteklenmiştir.

Proje Numarası

1012332022 ve OKÜBAP-2022-PT1-007

Teşekkür

Bu çalışmada kullanılan hesaplama kaynakları Ulusal Yüksek Başarımlı Hesaplama Merkezi’nin (UHeM), #1012332022 # numaralı desteğiyle, sağlanmıştır. Ayrıca yapılan bu çalışma, “Ni2XAl (X=Ni, Zn, Ti, Cu, V, Sc) Bileşiklerinin Yapısal ve Mekanik Özelliklerinin İlk Prensipler Yöntemi ile İncelenmesi” isimli “OKÜBAP-2022-PT1-007” numaralı proje ile Osmaniye Korkut Ata Üniversitesi BAP Koordinasyon Birimi tarafından desteklenmiştir.

Investigation of Mechanical, Elastic and Thermodynamic Properties of Ni2VAl Compound

Öz

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.

Anahtar Kelimeler

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

Proje Numarası

1012332022 ve OKÜBAP-2022-PT1-007

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