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Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids

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npj Computational Materials 2016年第1期2卷 133-141页

作者： shiva rudraraju Anton Van der Ven Krishna Garikipati Department of Mechanical Engineering University of MichiganAnn ArborMIUSA Materials Department University of CaliforniaSanta BarbaraCAUSA Department of Mathematics University of MichiganAnn ArborMIUSA

We present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mechanical and chemical *** treatment describes diffusional phase transformations that are accompanied by symmetry-breaking structural changes of the crystal unit cell and reveals the importance of a mechanochemical spinodal,defined as the region in strain–composition space,where the free-energy density function is *** approach is relevant to phase transformations wherein the structural order parameters can be expressed as linear combinations of strains relative to a high-symmetry reference *** governing equations describing mechanochemical spinodal decomposition are variationally derived from a free-energy density function that accounts for interfacial energy via gradients of the rapidly varying strain and composition fields.A robust computational framework for treating the coupled,higher-order diffusion and nonlinear strain gradient elasticity problems is *** the local strains in an inhomogeneous,transforming microstructure can be finite,the elasticity problem must account for geometric *** evaluation of available experimental phase diagrams and first-principles free energies suggests that mechanochemical spinodal decomposition should occur in metal hydrides such as ZrH_(2−2c).The rich physics that ensues is explored in several numerical examples in two and three dimensions,and the relevance of the mechanism is discussed in the context of important electrode materials for Li-ion batteries and high-temperature ceramics.

关键词： microstructure phase chemical

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PRISMS-PF:A general framework for phase-field modeling with a matrix-free finite element method

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npj Computational Materials 2020年第1期6卷 1421-1432页

作者： Stephen DeWitt shiva rudraraju David Montiel W.Beck Andrews Katsuyo Thornton University of Michigan Department of Materials Science and Engineering2300 Hayward St.Ann ArborMI 48109USA University of Michigan Department of Mechanical Engineering2350 Hayward St.Ann ArborMI 48109USA University of Wisconsin MadisonWI 53706USA

A new phase-field modeling framework with an emphasis on performance,flexibility,and ease of use is *** among the strategies employed to fulfill these objectives are the use of a matrix-free finite element method and a modular,application-centric code *** approach is implemented in the new open-source PRISMS-PF *** performance is enabled by the combination of a matrix-free variant of the finite element method with adaptive mesh refinement,explicit time integration,and multilevel *** testing with a particle growth problem shows PRISMS-PF with adaptive mesh refinement and higher-order elements to be up to 12 times faster than a finite difference code employing a second-order-accurate spatial discretization and first-order-accurate explicit time integration.

关键词： structure finite element

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