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A chemo-mechanical model for a finite-strain elasto-viscoplastic material containing multiple chemical components is formulated and an efficient numerical implementation is developed to solve the resulting transport relations. The numerical solution relies on inverting the constitutive model for the chemical potential. In this work, a semi-analytical inversion for a general family of multi-component regular-solution chemical free energy models is derived. This is based on splitting the chemical free energy into a convex contribution, treated implicitly, and a non-convex contribution, treated explicitly. This results in a reformulation of the system transport equations in terms of the chemical potential rather than the composition as the independent field variable. The numerical conditioning of the reformulated system, discretised by finite elements, is shown to be significantly improved, and convergence to the Cahn-Hilliard solution is demonstrated for the case of binary spinodal decomposition. Chemo-mechanically coupled binary and ternary spinodal decomposition systems are then investigated to illustrate the effect of anisotropic elastic deformation and plastic relaxation of the resulting spinodal morphologies in more complex material systems.
In this work, we extend our previous esophageal transport model using an immersed boundary (IB) method with discrete fiber-based structures, to one using a continuum mechanics-based model that is approximated based on finite elements (IB-FE). To deal
Current multi-component, multiphase pseudo-potential lattice Boltzmann models have thermodynamic inconsistencies that prevent them to correctly predict the thermodynamic phase behavior of partially miscible multi-component mixtures, such as hydrocarb
The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamiltonian and overlap matrices ge
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in recent yea
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-lea