Journals / Technology / 2005 / Cilt: 8 - Sayı: 1

The investigation of the structural properties of liquid nickel and copper by using molecular dynamics simulation

Sıvı nikel ve bakırın yapısal özelliklerinin moleküler dinamik simülasyonu ile incelenmesi

Journal
Technology
Pages
207–214
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The LJ potential used in this calculation describes the structural properties of liquid Ni and Cu in a wide range of temperature.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, the structural properties of liquid nickel and copper are investigated in a wide range of temperature by using molecular dynamics.
📊
Key Findings & Data:It has been shown that as the temperature increases the long-range order disappears and first coordination number decreases.
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Conclusion & Impact:The LJ potential used in this calculation describes the structural properties of liquid Ni and Cu in a wide range of temperature.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

In this study, the structural properties of liquid nickel and copper are investigated in a wide range of temperature by using molecular dynamics. The interactions between the atoms are described by Lennard-Jones potential. The average values are calculated during microcanonical ensemble simulation. The pair distribution function is used to investigate structural properties. It has been shown that as the temperature increases the long-range order disappears and first coordination number decreases. The calculated value of r2/r1 near the melting points of Ni and Cu are in good agreement with experimental results. The LJ potential used in this calculation describes the structural properties of liquid Ni and Cu in a wide range of temperature.

Özet

Bu çalışmada, sıvı nikel ve bakırın yapısal özellikleri moleküler dinamik simülasyonu ile geniş bir sıcaklık aralığında incelenmiştir. Atomlar arası etkileşmeler Lennard-Jones (LJ) potansiyeli ile ifade edilmiştir. Çalışmada hesaplanan fiziksel büyüklüklerin ortalamaları mikrokanonik toplulukta gerçekleştirilen simülasyonlarda alınmıştır. Yapısal özellikleri incelemede çiftler dağılım fonksiyonu kullanılmıştır. Sıcaklık arttıkça uzun erimli düzenin kaybolduğu ve birinci koordinasyon sayısının azaldığı gösterilmiştir. Ni ve Cu için erime sıcaklığı yakınında hesaplanan r2/r1 oranı deneysel sonuçlarla uyum içerisindedir. Hesaplamada kullanılan LJ potansiyeli sıvı Ni ve Cu’nun yapısal özelliklerini geniş bir sıcaklık aralığında ifade etmiştir.

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Cite This Article

IRMAK, A. E., TOMAK, M. (2005). The investigation of the structural properties of liquid nickel and copper by using molecular dynamics simulation. Technology, Cilt: 8 - Sayı: 1, 207–214. https://ajindex.com/articles/359630

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References (1)

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