Karaelmas Fen ve Mühendislik Dergisi

2146-7277

Zonguldak Bülent Ecevit Üniversitesi

10.7212/karaelmasfen.950373

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

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

https://orcid.org/0000-0001-7826-3829

Eryürek

Meral

Zonguldak Bülent Ecevit Üniversitesi

06 01 2022

12 1 15 21 06 10 2021 06 17 2021

2011

Karaelmas Fen ve Mühendislik Dergisi

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

NiN (N=6-55) kümelerinin her bir atom eklendiğinde elde edilen minimum enerjili geometrik yapılarının büyüme davranışı ile birlikteerime davranışı incelenmiştir. Bunun için parçacıklar arası etkileşmelerde Sutton-Chen potansiyelinin kullanıldığı mikrokanonikMoleküler Dinamik (MD) simülasyon yönteminden faydalanılmıştır. MD simülasyonundan elde edilen bağ uzunluğundakidalgalanmaların 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 fazgeçiş bölgesine karşılık gelen, ısı kapasitesi eğrilerinin maksimumları ve global minimumları ile birinci izomerlerinin enerji farklarınınatom sayısına bağlı değişim grafikleri incelenmiş ve N=13, 19, 38, 48, 50, 55 kümelerinin en kararlı yapıda olduğu bulunmuştur.

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

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

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