Fe3Al2B2, Ru3Al2B2 ve Os3Al2B2 Üçlü Borürlerin Kuramsal İncelenmesi: Yapısal, Mekanik ve Fonon Özellikleri

Year 2025, Volume: 30 Issue: 2, 499 - 511, 31.08.2025

Sibel Özdoğru Şenel , Engin Ateşer , Hacı Özışık , Engin Deligoz

https://doi.org/10.53433/yyufbed.1667463

Abstract

Bu çalışmada Fe3Al2B2, Ru3Al2B2 ve Os3Al2B2 bileşiklerinin yapısal, mekanik, elektronik, titreşimsel ve termal özellikleri yoğunluk fonksiyonel teorisine (DFT) dayalı hesaplamalar kullanılarak araştırılmıştır. Fe3Al2B2'nin hesaplanan optimize örgü parametreleri deneysel verilerle gösterdiği iyi derecede uyumluluk kullanılan yaklaşımın etkinliğini ortaya koymaktadır. Belirlenen oluşum enerjilerinin negatif olması tüm bileşiklerin termodinamik kararlılığını gösterirken, Fe3Al2B2 en yüksek yapısal kararlılığa sahiptir. Mekanik analizler Os3Al2B2'nin en yüksek bulk modülüne, Fe3Al2B2'nin ise en yüksek kayma modülüne sahip olduğunu ortaya koymaktadır. Mekanik anizotropi hesaplamaları Os3Al2B2'nin en güçlü anizotropik davranışı sergilediğini doğrulamıştır. Elektronik band yapılarının analizi sonucu tüm bileşiklerin metalik doğaya sahip olduğunu görülmüştür. Fonon dağınımlarından Fe3Al2B2 ve Ru3Al2B2'nin dinamik kararlılıklar doğrulanmış olup, Os3Al2B2'de görülen negatif fonon modları bileşiğin potansiyel kararsızlığa işaret etmektedir. Bu bulgular, Fe3Al2B2'nin mekanik ve termal olarak en kararlı bileşik olduğunu ve bu nedenle yüksek mukavemetli uygulamalar için uygun olduğunu gösterirken, Os3Al2B2'nin yüksek anizotropisi onu yönelime bağlı mekanik özellikler gerektiren uygulamalar için ideal hale getirmektedir.

Keywords

Ab initio , Fe3Al2B2 , Os3Al2B2 , Ru3Al2B2 , Üçlü Borürler

Computational Investigation of Ternary Borides Fe3Al2B2, Ru3Al2B2, and Os3Al2B2: Structural, Mechanical, and Phonon Properties

Abstract

An investigation has been conducted into the structural, mechanical, electronic, vibrational and thermal properties of Fe3Al2B2, Ru3Al2B2, and Os3Al2B2 with the utilization of first-principles density functional theory (DFT) calculations. The optimized lattice parameters of Fe3Al2B2 demonstrate a high degree of congruence with experimental data, thereby validating the efficacy of the utilized approach. The negative formation energies indicate the thermodynamic stability of all compounds while Fe3Al2B2 has the highest structural stability. Mechanical analysis reveals that Os3Al2B2 has the highest bulk modulus, while Fe3Al2B2 possesses the highest shear modulus. Anisotropy mechanical calculations have confirmed that Os3Al2B2 exhibits the strongest anisotropic behavior. Electronic band structure analysis showed that all compounds have metallic nature. Phonon dispersion calculations have been used to confirm the dynamical stability of Fe3Al2B2 and Ru3Al2B2, while Os3Al2B2 has been shown to possess negative phonon modes, thus indicating potential instability. These findings indicate that Fe3Al2B2 is the most mechanically and thermally stable compound and thus suitable for high strength applications, while the significant anisotropy of Os3Al2B2 makes it ideal for applications requiring directional mechanical properties.

Keywords

Ab initio , Fe3Al2B2 , Os3Al2B2 , Ru3Al2B2 , Ternary Borides

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