YbPdH3'ün Elastik, Elektronik, Dinamik ve Termodinamik Özellikleri

Year 2024, , 53 - 59, 27.04.2024

Selgin Al

https://doi.org/10.19113/sdufenbed.1398840

Abstract

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.

Keywords

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

Elastic, Electronic, Dynamic and Thermodynamic Properties of YbPdH3

Abstract

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.

Keywords

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

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