NiN (N=6-55) Kümelerinin Geometrik Büyümesi ile Erime Davranışı İlişkisinin İncelenmesi

NiN (N=6-55) kümelerinin her bir atom eklendiğinde elde edilen minimum enerjili geometrik yapılarının büyüme davranışı ile birlikte erime davranışı incelenmiştir. Bunun için parçacıklar arası etkileşmelerde Sutton-Chen potansiyelinin kullanıldığı mikrokanonik Moleküler Dinamik (MD) simülasyon yönteminden faydalanılmıştır. MD simülasyonundan elde edilen bağ uzunluğundaki dalgalanmaların kare ortalamasının karekökü δ(rms) ile çoklu histogram yöntemi kullanılarak hesaplanan ısı kapasitesi eğrilerinin, atom sayısı arttığında nasıl bir davranış gösterdikleri ve kümelerin en kararlı geometrileri ile olan ilişkileri belirlenmiştir. δ(rms) lerin faz geçiş bölgesine karşılık gelen, ısı kapasitesi eğrilerinin maksimumları ve global minimumları ile birinci izomerlerinin enerji farklarının atom sayısına bağlı değişim grafikleri incelenmiş ve N=13, 19, 38, 48, 50, 55 kümelerinin en kararlı yapıda olduğu bulunmuştur.

Anahtar Kelimeler:

Kümeler, Nikel, Erime, Moleküler Dinamik, Termodinamik, Sutton-Chen Potansiyeli, Çoklu Histogram Yöntemi.

The Investigation of the Relationship Between Geometrical Growth and Melting Behavior of NiN (N=6-55) Clusters

The melting behavior of NiN (N=6-55) clusters was studied, as well as the growing behavior of geometric shapes with the lowest energy acquired when each atom was added. This was accomplished using the microcanonical Molecular Dynamics (MD) simulation approach, which employs the Sutton-Chen potential in interparticle interactions. The heat capacity curves were calculated using the multiple histogram method with the caloric curves from MD simulation and the square root of the mean squared (δrms) of the bondlength fluctuations. How do the heat capacity curves which calculated using the multiple histogram method behave when the atomic number increases and the relations of the clusters with the most stable geometries were determined. The maximums of heat capacity curves corresponding of δ(rms) phase transition region and the graph of change by atomic number for the energy difference between global minumum and first isomers have been investigated and N=13, 19, 38, 48, 50, 55 clusters were found to be the most stable sizes

Keywords:

Clusters, Nickel, Melting, Molecular dynamics, Thermodynamics, Sutton-chen potential, Multiple histogram methods,

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