Cu3Pd Alaşımın Fonon Spektrumu ve Termoelastik Özelliklerinin Moleküler Dinamik Benzetimi

Öz

Bu çalışmada, Cu₃Pd düzenli alaşım sisteminin artan sıcaklık ile akustik fonon frekansları ve doğrusal sıcaklık genleşme katsayısı, hacim modülü, ikinci derece esneklik sabitleri gibi termoelastik özelliklerinin değişimi incelendi. Atomlar arasındaki fiziksel etkileşmeleri belirlemek için çok cisim etkileşmeleri temeline dayanan Gömülmüş Atom Metodu’nun Sutton-Chen (SC) ve Kuantum Sutton-Chen (K-SC) potansiyel fonksiyonları kullanıldı. Hesaplamalar sonucu elde edilen değerler literatürde mevcut deneysel ve teorik sonuçlarla karşılaştırıldı. Kuantum Sutton-Chen fonksiyonunun deneysel sonuçlara daha yakın değerler ürettiği belirlendi. 

Anahtar Kelimeler

• Moleküler dinamik,Fonon spektrumu,Kuantum Sutton-Chen,Cu3Pd alaşımı

Kaynakça

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