Supported in part by the National Natural Science Foundation of China under Grant No 10872004, the National Basic Research Program of China under Grant No 2007CB814800, and the Ministry of Education of China under Grant Nos NCET-06-0011 and 200800010013.
We propose an efficient and robust way to design absorbing boundary conditions in atomistic computations. An optimal discrete boundary condition is obtained by minimizing a functional of a reflection coefficient integ...
We propose a multiscale method for simulating solids with moving dislocations. Away from atomistic subdomains where the atomistic dynamics are fully resolved, a dislocation is represented by a localized jump profile, ...
Supported by the Ministry of Science and Technology and the Ministry of Education of China, the Key Project of the Ministry of Education of China under Grant No 306020, the National Natural Science Foundation of China under Grant Nos 10314010 and 50525208, the National High-Tech ICF Committee in China, the Yin-He Super-computer Center, Institute of Applied Physics and Mathematics, Beijing, China, and the State Key Basic Research and Development Programme of China under Grant No 2001CB610508.
Single wall carbon nanotubes with small diameters (〈 5.0 A) subjected to bending deformation are simulated by orthogonal tight-binding molecular dynamics approach. Based on the calculations of C-C bond stretching a...