TY - JOUR
T1 - Accurate Boundary Conditions for Twin Boundary
AU - Tang , Shaoqiang
AU - Zhu , Xi
JO - Communications in Computational Physics
VL - 2
SP - 399
EP - 419
PY - 2020
DA - 2020/12
SN - 29
DO - http://doi.org/10.4208/cicp.OA-2019-0070
UR - https://global-sci.org/intro/article_detail/cicp/18471.html
KW - Twin boundary, artificial boundary condition, dispersion relation, reflection coefficient, atomic simulation.
AB - <p style="text-align: justify;">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.</p>