Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation

碩士 === 國立成功大學 === 機械工程學系碩博士班 === 93 ===  The present study investigates the structural behavior of multi-elements alloy nanocluster in a defined temperature range between high and room temperature with the principles of molecular dynamics simulation. The applied potential parameter is the semi-empir...

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Main Authors: Yi-Yun Chang, 張貽雲
Other Authors: Cheng-I Weng
Format: Others
Language:zh-TW
Published: 2005
Online Access:http://ndltd.ncl.edu.tw/handle/35930688286373867555
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spelling ndltd-TW-093NCKU54900932017-06-04T04:40:15Z http://ndltd.ncl.edu.tw/handle/35930688286373867555 Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation 以分子動力學模擬多元合金奈米團簇之結構特性 Yi-Yun Chang 張貽雲 碩士 國立成功大學 機械工程學系碩博士班 93  The present study investigates the structural behavior of multi-elements alloy nanocluster in a defined temperature range between high and room temperature with the principles of molecular dynamics simulation. The applied potential parameter is the semi-empirical potential parameter of the tight-binding method. The fabrication parameter is analyzed by RDF, Wendt-Abraham parameter and pair analysis, including the effects of composition of alloy, additive elements, and quenching rate on the structure behavior of alloy nanocluster. The structural characteristic of the alloy nanocluster is directly influenced by the concentration of third additive. The increase in the third additive reduces its characteristics of element face centered cubic (FCC) (1421), but increases its characteristics of both icosahedron (1435, 1551, 1541) and body centered cubic (BCC). The increasing characteristic of BCC is the result of the formation of an intermetallic compound (CuNi)0.78Al0.22. Since the atomic radius of aluminum is larger than that of rhodium, the addition of aluminum led to a higher degree of lattice disruption than rhodium, and thereby renders the alloy nanocluster a higher degree of amorphous alloy formation (14.4 vs. 8%). The differences in the quenching rate of the alloys render the formation of amorphous and crystalline phases. The Wendt-Abraham parameter is then employed to determine the transition temperature of the alloy nanocluster. The limitation of the molecular dynamic simulation is also proposed in this study, and its improvement is an ongoing objective. Cheng-I Weng 翁政義 2005 學位論文 ; thesis 133 zh-TW
collection NDLTD
language zh-TW
format Others
sources NDLTD
description 碩士 === 國立成功大學 === 機械工程學系碩博士班 === 93 ===  The present study investigates the structural behavior of multi-elements alloy nanocluster in a defined temperature range between high and room temperature with the principles of molecular dynamics simulation. The applied potential parameter is the semi-empirical potential parameter of the tight-binding method. The fabrication parameter is analyzed by RDF, Wendt-Abraham parameter and pair analysis, including the effects of composition of alloy, additive elements, and quenching rate on the structure behavior of alloy nanocluster. The structural characteristic of the alloy nanocluster is directly influenced by the concentration of third additive. The increase in the third additive reduces its characteristics of element face centered cubic (FCC) (1421), but increases its characteristics of both icosahedron (1435, 1551, 1541) and body centered cubic (BCC). The increasing characteristic of BCC is the result of the formation of an intermetallic compound (CuNi)0.78Al0.22. Since the atomic radius of aluminum is larger than that of rhodium, the addition of aluminum led to a higher degree of lattice disruption than rhodium, and thereby renders the alloy nanocluster a higher degree of amorphous alloy formation (14.4 vs. 8%). The differences in the quenching rate of the alloys render the formation of amorphous and crystalline phases. The Wendt-Abraham parameter is then employed to determine the transition temperature of the alloy nanocluster. The limitation of the molecular dynamic simulation is also proposed in this study, and its improvement is an ongoing objective.
author2 Cheng-I Weng
author_facet Cheng-I Weng
Yi-Yun Chang
張貽雲
author Yi-Yun Chang
張貽雲
spellingShingle Yi-Yun Chang
張貽雲
Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation
author_sort Yi-Yun Chang
title Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation
title_short Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation
title_full Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation
title_fullStr Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation
title_full_unstemmed Investigation of Structural Properties of Multi-elements AlloyNanocluster Using Molecular Dynamics Simulation
title_sort investigation of structural properties of multi-elements alloynanocluster using molecular dynamics simulation
publishDate 2005
url http://ndltd.ncl.edu.tw/handle/35930688286373867555
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