Mono-atomik Metalik Sıvı Hafniyumun Yapısal Gelişimi Üzerine Basınç Etkileri
Mono-atomik metalik sıvı hafniyumun 0-50 GPa yüksek basınçları altındaki yapısal değişimi, hızlı katılaştırma süreci sırasında sıkı-bağlı çok cisim potansiyeli kullanılarak moleküler dinamik benzetimleri ile araştırılmıştır. Yapısal gelişim ve cam oluşum süreçleri çiftler dağılım fonksiyonları (PDF), Wendt-Abraham parametresi (RWA), Honeycutt-Andersen (HA) ve Voronoi tessellation (VT) metotları kullanılarak analiz edilmiştir. Sistem 2x1013 Ks1 'lik bir soğutma oranı ile soğutulduğunda, P≤40 GPa olan basınçlar için camsı yapı ve P = 50 GPa basıncında da kristal faz elde edildi. Basıncın artmasıyla, yüzey merkezli kübik (fcc) ve altıgen sıkı paketlenmiş (hcp) (fcc + hcp) tipi bağlı çiftlerin sayısı çarpıcı bir şekilde artarken, mükemmel icosahedra, bozuk icosahedra ve cisim merkezli kübik (bcc) tipi bağlı çiftlerin sayısı azalmıştır. Bu, sistemin katılaşma sürecinin sıvıda çekirdeklenme ile başladığını ve artan basınçla çekirdeklenmenin gelişmeye devam ettiğini gösterir. Sonuçlar, yerel atomik bağlı çiftlerin varyasyonunun, cam oluşumu ve kristalleşme sürecinin anlaşılması açısından büyük önem taşıdığını göstermektedir. Bununla birlikte, uygulanan yüksek basıncın icosahedral düzeni zayıflattığı ve düşük sıcaklıklarda camsı hafniyumdaki diğer kümelerin sayısını arttırdığı gözlenmiştir. Ayrıca, cam geçiş sıcaklıklarının (Tg), ana bağlı tiplerin ve ana temel kümelerinin artan basınçla değiştiği gözlenmiştir.
Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium
Structural evolution of monatomic metallic liquid hafnium under high pressures of 0-50 GPa has been investigatedby molecular dynamics (MD) simulations using the tight-binding (TB) many body potentials during rapidlysolidified processes. The structural evolution and glass formation (GF) process have been analyzed by using pairdistribution functions (PDF), Wendt-Abraham (RWA) parameter, Honeycutt-Andersen (HA) and Voronoitessellation (VT) methods. When the system has been cooled with a cooling rate of 2x1013 Ks-1, the glassy statesare obtained for P≤40 GPa pressures and the crystalline phase is obtained at P=50 GPa pressure. The number offace-centered cubic (fcc) and hexagonal close-packed (hcp) (fcc + hcp) type bonded pairs increase dramatically,while the number of perfect icosahedra, distorted icosahedra and body-centered cubic (bcc) type bonded pairsdecreases with increasing of pressure. This is an indication that the solidification process of the system begins withnucleation in the liquid and that nucleation growth with increasing pressure continues to develop. The results showthat the variation of local atomic bonded pairs is of great importance to understand the glass formation andcrystallization process. However, it has been observed that the applied high pressure (HP) weakened icosahedralorder and increased the fraction of other clusters in glassy hafnium at low temperatures. Furthermore, it has beenobserved that all glass transition temperatures (Tg), main bond types and main base clusters change with increasingpressure.
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