Year: 2021
Author: Shaoqiang Tang, Xi Zhu
Communications in Computational Physics, Vol. 29 (2021), Iss. 2 : pp. 399–419
Abstract
In this paper, we propose accurate numerical boundary conditions for atomic simulations of twin boundary. The heterogeneity of the lattice structure induces physical reflection across the twin boundary. When numerical boundary and the twin boundary coincide, the goal is to reproduce the correct amount of physical reflection. In particular, we consider waves periodic in the direction parallel to the twin boundary and reduce the problem into a complex-valued chain motion. Using Laplace transform, we design time history kernel (THK) treatment. We further design matching boundary conditions (MBC) by reproducing physical reflection at long wave limit and a specific wave number. Reflection analysis and numerical tests demonstrate the effectiveness of the proposed THK and MBC treatments.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.OA-2019-0070
Communications in Computational Physics, Vol. 29 (2021), Iss. 2 : pp. 399–419
Published online: 2021-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 21
Keywords: Twin boundary artificial boundary condition dispersion relation reflection coefficient atomic simulation.