Matching Boundary Conditions for a Heterogeneous Atomic Chain
Xing-Ru Chen, Shu-Yu Liu, Shao-Qiang Tang**
HEDPS, CAPT and LTCS, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871
Abstract ：We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions (MBCs). The main challenge lies in reproducing the physical reflection across the boundary to a correct amount. With reflection coefficients we demonstrate that the accuracy is improved when more atoms are used under the boundary condition. The inclusion of an atom in the embedded sublattice B may considerably enhance the performance. Numerical testing illustrates the effectiveness of the proposed MBCs.
收稿日期: 2016-04-02
出版日期: 2016-08-31
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2016, Vol. 33 
