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arXiv 0902.3363cond-mat.softcond-mat.mtrl-scicond-mat.stat-mech
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胶态凝固相场晶体模型的推导

Derivation of the phase field crystal model for colloidal solidification

Sven van Teeffelen, Rainer Backofen, Axel Voigt, Hartmut Löwen

摘要:

相场晶体模型目前被广泛用于预测晶体的成核和生长。对于具有完全过阻尼单个颗粒运动的胶体凝固,我们证明了相场晶体动力学可以通过动态密度泛函理论从微观Smoluchowski方程推导出来。不同的基本近似进行了讨论。特别是,相场晶体模型的一个变种,提出了涉及比标准相场晶体模型更少的近似。最后我们用动态密度泛函理论检验了这些相场晶体模型的有效性。特别是,从过冷熔体的线性晶体前的速度进行比较作为一个功能的过冷度的二维胶体悬浮液的平行偶极子。只有通过在相场晶体模型中对自由能进行剧烈缩放才能获得良好的一致性,以便与体凝固转变点相匹配。

英文摘要:

The phase-field crystal model is by now widely used in order to predict crystal nucleation and growth. For colloidal solidification with completely overdamped individual particle motion, we show that the phase-field crystal dynamics can be derived from the microscopic Smoluchowski equation via dynamical density functional theory. The different underlying approximations are discussed. In particular, a variant of the phase-field crystal model is proposed which involves less approximations than the standard phase-field crystal model. We finally test the validity of these phase-field crystal models against dynamical density functional theory. In particular, the velocities of a linear crystal front from the undercooled melt are compared as a function of the undercooling for a two-dimensional colloidal suspension of parallel dipoles. Good agreement is only obtained by a drastic scaling of the free energies in the phase-field crystal model in order to match the bulk freezing transition point.

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