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 “Lattice inversion modified embedded atom method for FCC metals”。

该文章基本信息如下：

• 标题：Lattice inversion modified embedded atom method for FCC metals

• 作者：Xianbao Duan, Beiling He, Mingming Guo, Zhitian Liu, Yanwei Wen, Bin Shan

• 摘要：The lattice inversion modified embedded atom method (LI-MEAM) is an empirical variant of modified embedded atom method (MEAM) by removing many-body screening function and employing lattice inversion method to considerate the contribution to pair interactions and atomic electron densities from further nearest neighbors. LI-MEAM, which has been applied to BCC crystal systems in previous works, has been extended to FCC crystal structure. Parameters have been determined for eight FCC metals (Ag, Al, Au, Cu, Ni, Pb, Pd and Pt). The LI-MEAM model is fitted to elastic constants, structural energy differences, formation energies of vacancy, surface and stacking fault. Particle swarm optimization is adopted as the strategy to adjust the parameters during the optimization. The determined parameters can reproduce the fitting targets quite well. Additional physical properties of the involved metals are predicted and found reasonable agreement with available experimental data and results calculated by second nearest neighbor MEAM (2NN MEAM).

• 期刊：Computational Materials Science

• 链接：https://www.sciencedirect.com/science/article/pii/S0927025618302647

Computational Materials Science 影响因子在2017年影响因子为2.292，在中科院分区中属于工程技术大类3区期刊。