Simulation of Surface Morphology and Defect Structure in Copper Nanoparticles

机译：铜纳米粒子的表面形态和缺陷结构的模拟

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Molecular dynamics simulation for the morphology and the defect structure in nanoparticles has been performed. The nanoparticles are consisted of 1300 - 5000 atoms and the EAM potential developed by the present authors is adopted to calculate the interactions between atoms. The atom consisting the surfaces or defects are selected thorough the potential energy of individual atoms and structure is investigated by calculating the local crystalline order. A relation between the cooling rate and the particle morphology is also investigated.

机译：已经对纳米粒子的形态和缺陷结构进行了分子动力学模拟。纳米粒子由1300-5000个原子组成，并采用本作者开发的EAM势来计算原子之间的相互作用。通过单个原子的势能选择组成表面或缺陷的原子，并通过计算局部晶序研究结构。还研究了冷却速率与颗粒形态之间的关系。

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《Symposium on Structure and Mechanical Properties of Nanophase Materials- Theory and Computer Simulation vs. Experiment Nov 28-30, 2000, Boston, Massachusetts, U.S.A.》|2000年|p.8.4.1-8.4.6|共6页
会议地点 Boston MA(US);Boston MA(US)
作者
Yoshiaki Kogure; Masao Doyama;
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作者单位

Teikyo University of Science Technology Uenohara, Yamanashi 409-0193, Japan;

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原文格式 PDF
正文语种 eng
中图分类一般工业技术;
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2. 单晶铜纳米加工过程中热效应及缺陷结构的原子尺度模拟 [J] . 郭永博, 梁迎春中国有色金属学报：英文版 . 2012,第011期
3. Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles [J] . Thomas D. Daff, Nora H. de Leeuw Chemistry of Materials: A Publication of the American Chemistry Society . 2011,第11期

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6. Simulation of Surface Morphology and Defect Structure in Copper Nanoparticles [C] . Yoshiaki Kogure, Masao Doyama MRS Meeting . 2001

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机译：铜和金纳米粒子的形貌和表面振动模拟。

Simulation of Surface Morphology and Defect Structure in Copper Nanoparticles

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