期刊
PHYSICAL REVIEW B
卷 86, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.075459
关键词
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资金
- Air Force Office of Scientific Research [FA9550-0910232]
- U.S. National Science Foundation [IGERT-0801471, PHY11-25915, OCI-0963185, CMMI-0923018]
- European Commission under Marie-Curie [IOF-272619]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [0963185] Funding Source: National Science Foundation
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [0923018] Funding Source: National Science Foundation
Modeling interfacial phenomena often requires both a detailed atomistic description of surface interactions and accurate calculations of long-range deformations in the substrate. The latter can be efficiently obtained using an elastic Green's function if substrate deformations are small. We present a general formulation for rapidly computing the Green's function for a planar surface given the interatomic interactions, and then coupling the Green's function to explicit atoms. The approach is fast, avoids ghost forces, and is not limited to nearest-neighbor interactions. The full system comprising explicit interfacial atoms and an elastic substrate is described by a single Hamiltonian and interactions in the substrate are treated exactly up to harmonic order. This concurrent multiscale coupling provides simple, seamless elastic boundary conditions for atomistic simulations where near-surface deformations occur, such as nanoindentation, contact, friction, or fracture. Applications to surface relaxation and contact are used to test and illustrate the approach.
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