Magnezyum Bazlı Mg3Bi Biyo-Emilebilir Alaşımların Elastik Özelliklerinin Ab İnitio Çalışması

Öz

Metallerin üstün mukavemet ve yüksek kırılma tokluklarına sahip olmaları nedeni ile biyomalzeme olarak kullanılabilirlikleri yaygın olarak araştırılmaktadır. Ortam şartlarında Mg3Bi bileşiğinin, yapısal ve elastik özellikleri ile anizotropisi ilk-prensipler yöntemi ile araştırıldı. Araştırma sonucunda elde edilen bulguların ulaşılabilen literatür verileri ile uyumlu olduğu görüldü. Hesaplanan elastik sabitler mekanik kararlılık kriterlerini sağladığından, çalışılan bileşiğin mekanik olarak kararlı olduğu söylenebilir. Malzeme mekanik olarak kararlı olduğu için elastik modül, Vicker sertliği, Debye sıcaklığı, erime sıcaklığı, minimum termal iletkenlik değerleri tahmin edildi. Hesaplanan Vicker sertliğinin 1 GPa civarında olmasından dolayı, Mg3Bi bileşiği yumuşak malzeme sınıfında kategorize edilebilir. Mühendislik ve malzeme bilimi açısından önem arz eden anizotropi, detaylı olarak araştırıldı.

Anahtar Kelimeler

• Ab initio
• DFT
• Elastik sabitler
• Anizitorpi
• Elektronik bant yapı
• Debye sıcaklığı

Elastic Properties of Magnesium Based Mg3Bi Bioresorbable Alloys: Ab Initio Study

Öz

Because metals have superior strength and high fracture toughness, their usability as biomaterials is widely investigated. Structural and elastic properties and anisotropy of Mg3Bi compound under ambient conditions were investigated by the first-principles method. It was seen that the findings obtained as a result of the research were compatible with the available literature data. Since the calculated elastic constants meet the mechanical stability criteria, it can be said that the studied compound is mechanically stable. Since the material is mechanically stable, elastic modulus, Vicker hardness, Debye temperature, melting temperature, and minimum thermal conductivity values were estimated. Due to the calculated Vicker hardness of around 1 GPa, the Mg3Bi compound can be categorized in the soft material class. Anisotropy, which is important in terms of engineering and materials science, has been investigated in detail.

Anahtar Kelimeler

• Ab initio
• DFT
• Elastic constants
• Anisotropy
• Debye temperature

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