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Simultaneous Prediction of Morphologies of a critical nucleus and an Equilibrium Precipitate in Solids

Communications in Computational Physics 2010年第4期7卷 674-682页

作者： Lei Zhang Long-Qing Chen Qiang Du Department of Mathematics Penn State UniversityPA 16802USA Department of Materials Science and Engineering Penn State UniversityPA 16802USA

We investigate the critical nucleus and equilibrium morphologies duringprecipitation of a second-phase particle in a solid. We show that a combination ofdiffuse-interface description and a constrained string method is able to predict boththe critical nucleus and equilibrium precipitate morphologies simultaneously without a priori assumptions. Using the cubic to cubic transformation as an example, it isdemonstrated that the maximum composition within a critical nucleus can be eitherhigher or lower than that of equilibrium precipitate while the morphology of an equilibrium precipitate may exhibit lower symmetry than the critical nucleus resulted fromelastic interactions.

关键词： Phase field diffuse interface nucleation critical nucleus constrained string method elasticity

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Finding critical Nuclei in Phase Transformations by Shrinking Dimer Dynamics and its Variants

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Communications in Computational Physics 2014年第8期16卷 781-798页

作者： Lei Zhang Jingyan Zhang Qiang Du Beijing International Center for Mathematical Research Peking UniversityBeijing 100871China. Department of Mathematics Pennsylvania State UniversityPA 16802USA. Beijing Computational Science Research Center Beijing100084China.

We investigate the critical nuclei morphology in phase transformation by combining two effective ingredients,with the first being the phase field modeling of the relevant energetics which has been a popular approach for phase transitions and the second being shrinking dimer dynamics and its variants for computing saddle points and transition *** particular,the newly formulated generalized shrinking dimer dynamics is proposed by adopting the Cahn-Hilliard dynamics for the generalized gradient *** illustrations,a couple of typical cases are considered,including a generic system modeling heterogeneous nucleation and a specific material system modeling the precipitate nucleation in FeCr *** the standard shrinking dimer dynamics can be applied to study the non-conserved case of generic heterogeneous nucleation directly,the generalized shrinking dimer dynamics is efficient to compute precipitate nucleation in FeCr alloys due to the conservation of *** simulations are provided to demonstrate both the complex morphology associated with nucleation events and the effectiveness of generalized shrinking dimer dynamics based on phase field models.

关键词： critical nucleus phase field models saddle point shrinking dimer dynamics heterogeneous nucleation precipitate nucleation phase transformation

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