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 “Development of a pair potential for Ta-He system”。

该文章基本信息如下：

标题：Development of a pair potential for Ta-He system

作者：Xianbao Duan, Feng Xie, Xu Guo, Zhitian Liu, Jiaqiang Yang, Xiao Liu, Bin Shan

摘要：A pair potential for Ta-He system was developed by fitting to the results obtained from ab initio calculations. The potential model proposed by Juslin and Nordlund was employed to describe the Ta-He interaction. The formation energies of single He atom at different sites were utilized as the fitting targets. Particle swarm optimization scheme was adopted to determine the parameters. The newly developed potential could reproduce the formation energies of single He defects very well. Besides, the binding energies of an additional interstitial He atom to an existing Hen−1V and Hen clusters, and the migration energies of interstitial He atom and HeV2 cluster were studied. They were found to be in good agreement with available ab initio results.

期刊：Computational Materials Science

链接：https://www.sciencedirect.com/science/article/pii/S0927025618306608

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。