Elastic, Electronic, Dynamic and Thermodynamic Properties of YbPdH3

Öz

A comprehensive computational investigation has been carried out for YbPdH3 via first principles calculations for the first time. Structural, electronic and thermodynamic properties are obtained. The obtained lattice constant of YbPdH3 is in a good agreement with the existing literature. Subsequently, the elastic constants are obtained and used to compute several parameters such as anisotropy, hardness, Cauchy pressure, shear and Young modulus, machinability index and Poisson’s ratio. According to Born stability criteria, YbPdH3 is mechanically stable material. Cauchy pressure and Poisson’s ratio indicates ductile nature. The anisotropy factor indicates anisotropic nature almost in every direction for Young modulus, shear modulus, linear compressibility and Poisson’s ratio. The machinability index (B/C44) is found to be 2.88 whereas Vickers hardness of YbPdH3 is computed via Chen’s model as 2.965. The electronic band structure of YbPdH3 demonstrates metallic characteristics since there is no band gap between valence and conduction band. The thermodynamic properties such as Debye temperature, Debye vibrational energy, vibrational free energy, entropy, heat capacity and melting temperature of YbPdH3 are also obtained. The heat capacity seems to reach its Dulong-Petit limit at about 300 K.

Anahtar Kelimeler

• first principles calculation
• hardness
• elastic properties
• machinability
• anisotropy.

YbPdH3'ün Elastik, Elektronik, Dinamik ve Termodinamik Özellikleri

Öz

YbPdH3 için ilk kez ilk prensip hesaplamaları yoluyla kapsamlı bir hesaplamalı araştırma yapıldı. Yapısal, elektronik ve termodinamik özellikler elde edildi. YbPdH3'ün elde edilen örgü sabiti mevcut literatürle iyi bir uyum içindedir. Daha sonra elastik sabitler elde edildi ve anizotropi, sertlik, Cauchy basıncı, kayma ve Young modülü, işlenebilirlik indeksi ve Poisson oranı gibi çeşitli parametreleri hesaplamak için kullanıldı. Born stabilite kriterlerine göre YbPdH3 mekanik olarak stabil bir malzemedir. Cauchy basıncı ve Poisson oranı sünek yapıyı gösterir. Anizotropi faktörü Young modülü, kayma modülü, doğrusal sıkıştırılabilirlik ve Poisson oranı için neredeyse her yönde anizotropik doğayı göstermiştir. İşlenebilirlik indeksi (B/C44) 2.88 olarak bulunurken YbPdH3'ün Vickers sertliği Chen modeliyle 2.965 olarak hesaplandı. YbPdH3'ün elektronik bant yapısı, değerlik ve iletim bandı arasında bant aralığı olmadığından metalik özellikler göstermektedir. YbPdH3'ün Debye sıcaklığı, Debye titreşim enerjisi, titreşim serbest enerjisi, entropi, ısı kapasitesi ve erime sıcaklığı gibi termodinamik özellikleri de elde edilmiştir. Isı kapasitesi yaklaşık 300 K'da Dulong-Petit sınırına ulaşmış gibi görülmüştür.

Anahtar Kelimeler

• İlk prensip hesaplamaları
• sertlik
• elastik özellikler
• işlenebilirlik
• anizotropi.

Kaynakça

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