T. Nakamura1, R. Kobyashi1, S. Ogata1
CMES-Computer Modeling in Engineering & Sciences, Vol.73, No.4, pp. 357-386, 2011, DOI:10.3970/cmes.2011.073.357
Abstract The coarse-grained particle (CGP) method has been proposed to coarse-grain a crystalline system of atoms to meso-scale. In the method, virtual particles are distributed in the system, and the inter-particle interaction is calculated through the constrained statistical ensemble average of the atomic Hamiltonian at a given temperature. For simplicity, however, the harmonic approximation has been used for the inter-atomic interaction and hence anharmonicity at finite temperatures has been ignored. We improve the former CGP method to incorporate the anharmonicity of atomic system at finite temperatures into the inter-particle interaction. Also the divide-and-conquer strategy is applied to calculate the inter-particle interaction… More >
Login
Register
