Sutton-Chen Potansiyel Fonksiyonu ile Cu Elementinin Örgü Kararlılığının İncelenmesi

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

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