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Finite-Temperature Quasi-Continuum
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DOI：10.1115/1.4023013.png)
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Abstract
En 中文
A generalization of the quasi-continuum (QC) method to finite temperature is presented. The resulting hot-QC formulation is a partitioned domain multiscale method in which atomistic regions modeled via molecular dynamics coexist with surrounding continuum regions. Hot-QC can be used to study equilibrium properties of systems under constant or quasistatic loading conditions. Two variants of the method are presented which differ in how continuum regions are evolved. In hot-QC-static the free energy of the continuum is minimized at each step as the atomistic region evolves dynamically. In hot-QC-dynamic both the atomistic and continuum regions evolve dynamically in tandem. The latter approach is computationally more efficient, but introduces an anomalous mesh entropy which must be corrected. Following a brief review of related finite-temperature methods, this review article provides the theoretical background for hot-QC (including new results), discusses the implementational details, and demonstrates the utility of the method via example test cases including nanoindentation at finite temperature.
Keywords:
LANGEVIN EQUATION APPROACH
MOLECULAR-DYNAMICS
FREE-ENERGY
MULTISCALE SIMULATION
SURFACE SCATTERING
PARTICLE METHOD
COUPLING METHOD
DEFECTS
MECHANICS
HOMOGENIZATION
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