Some Factors Affecting Structure, Transition Phase and Crystallized of CuNi Nanoparticles

Trong Dung Nguyen

doi:10.11648/j.ajmp.20170604.14

Trong Dung Nguyen

Open Access

https://doi.org/10.11648/j.ajmp.20170604.14

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Abstract

This paper studies the influence of atomic number at temperature of 300 K, temperature at 5324 atoms, phase transition & crystallization at different temperatures of 300 K, 500 K, 600 K, 700 K, 1100 K after 2×10 5 move steps number by increasing temperature of 4×10 12 K/s on microstructure, phase transition temperature, phase transition & crystallization of CuNi nanoparticle by molecular dynamics (MD) with embedded interaction Sutton-Chen and soft boundary conditions. Microstructure characteristics are analyzed through radial distribution function (RDF), energy, size, phase transition temperature (via relationship between energy and temperature), phase transition & crystallization (via radial distribution function, E tot , move step number and common neighbor analysis (CNA)). Results show that first peak position of the radial distribution function is dominant; lengths of Cu-Cu, Ni-Ni with the results of Ni-Ni consistent with simulation. At 300 K temperature, nanoparticle appears in four phases namely FCC, HCP, ICO and Amorphous, presenting the effect of atomic number, temperature and move step number on microstructure, phase transition temperature and phase transition & crystallization of CuNi nanoparticle.

Highlights

Nowadays, scientists continue to draw great attention to metal materials among which [1, 2] crystallized (Amorphous, crystalline) metal alloys are considered to be the most widely-used materials owing to abilities to increase magnetic, and their fields in material
Since results of radial distribution function showed a great influence of heating rate, he determined that heating rate ranged from 2×1012 K/s to 4×1014 K/s, while atomic radius of Cu and Ni were 1.13Å; 1.025 Å
This study of CuNi materials, apart from empirical methods based on theoretical methods such as: The original principle, Ab Initio model [13] and molecular dynamics (MD) simulation method [14, 15, 16] with different interactions namely: Finnis-Sinclair [17], and Sutton-Chen [18, 19], is widely used to study alloys in liquid, and amorphous states [20,21,22]

Summary

Introduction

Scientists continue to draw great attention to metal materials among which [1, 2] crystallized (Amorphous, crystalline) metal alloys are considered to be the most widely-used materials owing to abilities to increase magnetic, and their fields in material. Since results of radial distribution function showed a great influence of heating rate, he determined that heating rate ranged from 2×1012 K/s to 4×1014 K/s, while atomic radius of Cu and Ni were 1.13Å; 1.025 Å He still could not explain effects of atomic density and others includingsize on the formation of the amorphous and crystal states [5]. In order to increase understandings on crystalline and amorphous states [6,7,8] at micro level, this studyused molecular dynamics with embedded interactions Sutton-Chen [27,28,29,30,31] to investigate influences of factors including: atomic number, temperature, move step number on phase transferring process & crystallization of CuNi nanoparticles. The nanoparticles are studied on microstructure (through size, energy, radial distribution function), phase transition temperature (through relationship between temperature and energy), phase transition and crystallization (through radial distribution function, relationship between energy and move number, together with common neighbor analysis (CNA) [32])

Calculation Method

The Influence of Temperature

Crystallization Process

Conclusion