The characterisation of atomic structure and glass-forming ability of the Zr–Cu–Co metallic glasses studied by molecular dynamics simulations

Celtek, M.; Sengül, S.

doi:10.1080/14786435.2018.1425012

Cited by 26 publications

(9 citation statements)

References 33 publications

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“…That is, the first peaks of PDF curves are salient and the second one is smooth. A splitting can also be seen in the second peaks of the PDF curves of the system cooled under 0 GPa pressure at about 1300 K, which is known as a characteristic feature of amorphous systems [34,36]. These splitting become more pronounced with decreasing temperature.…”

Section: Pair Distribution Function (Pdf)mentioning

confidence: 90%

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Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Sengül

Celtek

2018

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi

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Structural evolution of monatomic metallic liquid hafnium under high pressures of 0-50 GPa has been investigated by molecular dynamics (MD) simulations using the tight-binding (TB) many body potentials during rapidly solidified processes. The structural evolution and glass formation (GF) process have been analyzed by using pair distribution functions (PDF), Wendt-Abraham (R WA) parameter, Honeycutt-Andersen (HA) and Voronoi tessellation (VT) methods. When the system has been cooled with a cooling rate of 2x10 13 Ks-1 , the glassy states are obtained for P≤40 GPa pressures and the crystalline phase is obtained at P=50 GPa pressure. The number of face-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 pairs decreases with increasing of pressure. This is an indication that the solidification process of the system begins with nucleation in the liquid and that nucleation growth with increasing pressure continues to develop. The results show that the variation of local atomic bonded pairs is of great importance to understand the glass formation and crystallization process. However, it has been observed that the applied high pressure (HP) weakened icosahedral order and increased the fraction of other clusters in glassy hafnium at low temperatures. Furthermore, it has been observed that all glass transition temperatures (Tg), main bond types and main base clusters change with increasing pressure.

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Section: Pair Distribution Function (Pdf)mentioning

confidence: 90%

“…More details for the potential parameters can be found in Ref. [30][31][32][33][34]. TB many body potential parameters for hafnium used in our simulations have been taken as A=0.1323 eV, ξ=2.1516 eV, p=10.557, q=1.961 and r0=3.14Å as given in Ref.…”

Section: Simulation Methodsmentioning

confidence: 99%

Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Sengül

Celtek

2018

Bitlis Eren Üniversitesi Fen Bilimleri Dergisi

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“…With developments in computer technology, the simulation methods are very significant for nearly all scientific studies [14]. Recently, in the nanotechnology and cluster physics fields, with increasing computer facilities, simulation applications have increased [15].…”

Section: Introductionmentioning

confidence: 99%

The Impact of Pt Concentration on Crystal Growth Mechanism in Pt-Pd Binary Alloy System in the Context of Molecular Dynamics

Kizilagac

Çelik

Köksal

2018

Metals

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This work aims to investigate the effect of Pt concentration on the crystal growth mechanism of a Platinum-Palladium (Pt-Pd) binary alloy system during the annealing process; starting from the amorphous phase to some definite temperatures. The calculations have been performed by using molecular dynamic (MD) simulations. Interatomic interactions are described by the Sutton-Chen type Embedded Atom Potential Energy function. In order to understand the main structural properties at the stable and unstable phases; changes in radial distribution function (RDF) curves versus time have been analyzed for different annealing temperatures. Crystalline type bonded pairs have been determined using MD calculations which is required for the computation of Avrami coefficients and for understanding crystal growth mechanism. The results demonstrate that the increase in concentration of Pt during annealing leads to migration of atoms in the crystal lattice points; elimination of dislocations and formation of perfect crystal structure.

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“…Son otuz yıl boyunca, çok bileşenli Zr-bazlı, Mg-bazlı, La-bazlı, Pd-bazlı ve Fe-bazlı iri hacimli metalik camlar geliştirilmiştir [11]. Bunların içinde Cu-Zr bazlı iri hacimli metalik camlar, mükemmel cam şekillendirme kabiliyetleri, yüksek mukavemeti, mükemmel korozyon (yenim) direnci, nispeten daha düşük maliyete sahip olmaları ve çevre dostu karakterleriyle endüstriyel uygulamalar için büyük öneme sahiptirler [7,9,15,16]. Ancak, yüksek kalınlıkta oluşum sınırı ve oda sıcaklığında düşük süneklik gibi bazı zorluklar yapısal uygulamalar için kullanımlarını sınırlamaktadır.…”

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Hızlı Soğutma Sürecinde Dörtlü Zr48Cu36Ag8Al8 İri Hacimli Metalik Camının Atomik Yapısının Gelişimi

Celtek

Sengül

Domekeli

2019

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Özet: Çalışmamızda Zr48Cu36Al8Ag8 dörtlü alaşımının atomik yapısı ve cam oluşturma süreci moleküler dinamik simülasyon ile gömülü atom metodu kullanılarak araştırıldı. Cam geçiş sürecini ve sıcaklığa bağlı atomik yapı gelişimini araştırmak için ortalama hacim-sıcaklık eğrisi, çiftler dağılım fonksiyonu (PDF) ve çift analiz metodu kullanıldı. 300 K'de hesaplanan toplam PDF, g(r), daha önce rapor edilen deneysel g(r) ile iyi bir uyum sağlamaktadır. Öte yandan ortalama hacim-sıcaklık grafiğinden yararlanılarak belirlenen cam geçiş sıcaklığı da deneysel değerlerle birbirlerine yakındır. Zr-Zr ve Cu-Cu çiftlerinin kısmi PDF'lerin pikleri sıcaklık düşüşüne bağlı olarak normal bir artış eğilimi gösterirken, Al-Al ve Ag-Ag çiftleri ise çok yüksek pikler üreterek anormal bir davranış sergilemektedir. Bu davranışın nedeninin simülasyon hücresindeki Al ve Ag atomlarının topaklanması olduğu görülmüştür. Sistemin mikro yapısı incelendiğinde ise kısa menzil düzenin göstergesi olan 1431, 1541 ve 1551 bağlı çiftlerinin bütün sıcaklıklarda baskın olduğu gözlenmiştir. Azalan sıcaklıkla birlikte özellikle ideal ikosahedral düzeni temsil eden 1551 bağlı çiftlerinin oranının artması sistemin kısa menzil düzeninin gelişerek artmaya devam ettiğini göstermektedir.

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The characterisation of atomic structure and glass-forming ability of the Zr–Cu–Co metallic glasses studied by molecular dynamics simulations

Cited by 26 publications

References 33 publications

Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

Pressure Effects on the Structural Evolution of Monatomic Metallic Liquid Hafnium

The Impact of Pt Concentration on Crystal Growth Mechanism in Pt-Pd Binary Alloy System in the Context of Molecular Dynamics

Hızlı Soğutma Sürecinde Dörtlü Zr48Cu36Ag8Al8 İri Hacimli Metalik Camının Atomik Yapısının Gelişimi

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