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

Year 2022, Volume: 12 Issue: 1, 15 - 21, 01.06.2022

Meral Eryürek

Abstract

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

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

Abstract

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.

Keywords

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

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