Atomic simulations of packing patterns and thermal behavior in Ti clusters

论文摘要

Atomic simulations using an embedded atom method（EAM） potential were performed to study changes of packing patterns in titanium clusters containing tens to thousands of atoms. The findings revealed that the changes came from the movements and rearrangements of surface atoms in a large temperature range, and they were strongly dependent on cluster size and elevated temperatures. Small size clusters with icosahedron（Ih）configurations of geometric shell closures were preferred. As the cluster size increased, most of the atoms in these clusters could hold their HCP packing patterns. With the increasing temperature, the coexistence of different packing patterns including HCP, BCC, and Ih occurred. At a high temperature, the disorderly packing quickly extended into the entire region of a large size cluster. The calculations of specific heat were compared with Dulong-Petit law. The simulations provide the possibility to straddle structural transformations and determine critical size suitable for classical theory under certain thermal conditions.

论文目录

• 1. Introduction
• 2. Computational approach and technique details
• 3. Results and discussion
• 4. Conclusions

文章来源

类型: 期刊论文

作者: Lin Zhang

来源: Progress in Natural Science:Materials International 2019年02期

年度: 2019

分类: 基础科学,工程科技Ⅰ辑

专业: 化学

单位: Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University,Department of Materials Physics and Chemistry, School of Materials Science and Engineering, Northeastern University

基金: the financial support from the State Development Program of China (Grant No. 2016YFB0701304),the National Natural Science Foundation of China (No. 51671051)

分类号: O641.1;O614.411

页码: 237-243

总页数: 7

文件大小: 10751K

下载量: 3