当前位置: X-MOL 学术Adv. Phys. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
Advances in Physics ( IF 23.750 ) Pub Date : 2012-12-01 , DOI: 10.1080/00018732.2012.737555
Heike Emmerich , Hartmut Löwen , Raphael Wittkowski , Thomas Gruhn , Gyula I. Tóth , György Tegze , László Gránásy

Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC method operates on atomic length and diffusive time scales, and thus constitutes a computationally efficient alternative to molecular simulation methods. Its intense development in materials science started fairly recently following the work by Elder et al. [Phys. Rev. Lett. 88 (2002), p. 245701]. Since these initial studies, dynamical density functional theory and thermodynamic concepts have been linked to the PFC approach to serve as further theoretical fundamentals for the latter. In this review, we summarize these methodological development steps as well as the most important applications of the PFC method with a special focus on the interaction of development steps taken in hard and soft matter physics, respectively. Doing so, we hope to present today's state of the art in PFC modelling as well as the potential, which might still arise from this method in physics and materials science in the nearby future.

中文翻译:

原子长度和扩散时间尺度上凝聚态动力学的相场晶体模型:概述

在这里,我们回顾了相场晶体 (PFC) 方法的基本概念和应用,它是材料科学中最新的模拟方法之一,用于解决原子和微尺度紧密耦合的问题。PFC 方法在原子长度和扩散时间尺度上运行,因此构成了分子模拟方法的计算有效替代方法。在Elder等人的工作之后,它在材料科学方面的大力发展最近才开始。[物理。牧师莱特。88 (2002), p. 245701]。自这些初步研究以来,动态密度泛函理论和热力学概念已与 PFC 方法联系起来,作为后者的进一步理论基础。在这次审查中,我们总结了这些方法学开发步骤以及 PFC 方法最重要的应用,特别关注硬物质物理和软物质物理学中所采取的开发步骤的相互作用。这样做,我们希望展示当今 PFC 建模的最新技术以及潜力,在不久的将来,这种方法可能仍会在物理和材料科学中产生。
更新日期:2012-12-01
down
wechat
bug