段老师在SCI期刊 Comp Mater Sci上发表论文

段老师在Computational Materials Science期刊发表论文 “Structural optimization and melting behavior investigation of Pd-Ag bimetallic nanoparticles by molecular simulations”。该论文第一作者是2015级高分子材料合成2班郭明明同学，段老师为通讯作者

该文章基本信息如下：

标题：Structural optimization and melting behavior investigation of Pd-Ag bimetallic nanoparticles by molecular simulations

作者：Mingming Guo, Huizhen He, Zhipeng Zhang, Zhitian Liu, Feng Xie, Bin Shan*, Xianbao Duan*

摘要：Pd-Ag bimetallic nanoparticles have been researched among many fields due to their excellent electronic, catalytic and optical properties. It’s of great significance to learn about the corresponding structural characteristics with respect to the shape, the composition and the size from atomic scale. In present work, improved genetic algorithm accompanied by molecular statics simulations is applied to investigate the structural stability of Pd-Ag nanoparticles systematically. Specifically, the atomic arrangements of eight typical shaped Pd-Ag nanoparticles with different compositions and sizes are studied. Indicators based on energetics are used to characterize the structural stability. It has shown that the Pd-Ag nanoparticles with icosahedral shape are the most stable. Besides, the melting behavior of Pd-Ag nanoparticles is explored using molecular dynamics simulations and Lindemann index is employed to indicate the melting point. It is found that the melting points increase as the size increases and the icosahedral shape of Pd-Ag nanoparticles have the highest melting points.

期刊：Computational Materials Science

链接：https://www.sciencedirect.com/science/article/pii/S0927025620300112

Computational Materials Science 影响因子在2018年影响因子为2.53，在中科院分区中属于工程技术大类3区期刊。