Sutton-Chen Potansiyel Fonksiyonu ile Cu Elementinin Örgü Kararlılığının İncelenmesi

Yıl 2019, Cilt: 21 Sayı: 61, 149 - 154, 15.01.2019

Sefa Kazanç

Öz

Bu çalışmada 4000 Cu atomu basit kübik, cisim merkezli kübik,
yüzey merkezli kübik ve elmas yapının örgü noktalarına yerleştirilerek
Sutton-Chen potansiyel fonksiyonunun bu atomik sistem için ürettiği kararlı
örgü yapısı belirlendi. Kullanılan potansiyel fonksiyonu ifadesinde gömme
enerjisinin ve yük yoğunluğunun hacimle, ikili etkileşme teriminin atomlararası
mesafe ve gömme enerjisinin yük yoğunluğu ile değişimi hesaplandı. Ayrıca model
sisteme Bain zorlanması ve kesme zoru uygulanarak kohesif enerjideki değişimler
belirlendi. Gömülmüş atom metodunun Sutton-Chen türü potansiyel fonksiyonunun
bu atomik sistemin yapısal özelliklerinin belirlenmesi için uygun değerler
üretebildiği görüldü. 

Anahtar Kelimeler

Sutton-Chen potansiyel fonksiyonu, katı-katı faz dönüşümleri, Bain zorlanması, kesme zoru

Kaynakça

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