Three-dimensional multiscale modeling of nanoindentation

M Chamani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 117, 108324 (2022).

DOI: 10.1016/j.jmgm.2022.108324

Concurrent multiscale methods have been developed to reduce the degrees of freedom and reduce the effects of boundary conditions on the results of atomic simulations. In this paper, two simplified concurrent multiscale methods, one with handshake region and another without handshake region are used to investigate the nanoindentation process on a single crystal of Al at room temperature. The multiscale models are validated by observing reasonably well similarities in the load-depth curves obtained from multiscale and full MD simulations. Refining the element size down to atomic spacing resulted in high computational efforts while the analysis results do not improve significantly. Also, it is shown that by defining the thermostat in the atomistic part, wave reflections are eliminated at the interface of atomic and continuum domains. It is shown that by selecting appropriate dimensions of the atomic domain, there is no need to use nonlinear elasticity in the continuum region. Also, hardness is more affected by sample size than the elastic modulus.

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