Coupled phase-field and phase-field crystal studies to bridge the atomic to micro-scale in heterogenous nucleation

耦合相场和相场晶体研究，将异质成核中的原子尺度与微观尺度联系起来

• 批准号: 153028148
• 负责人: Professorin Dr.-Ing. Heike Emmerich
• 金额: --
• 依托单位: Gesellschaft für Material- und Prozessoptimierung SimVisOpt mbH
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2009
• 资助国家: 德国
• 起止时间: 2008-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/153028148?language=en
• 关键词: Coupled; phase; field; crystal; studies

The main goal of this project remains unaltered, i.e. it aims to contribute to a more comprehensive understanding of the kinetics of heterogeneous nucleation and successive initial microstructure evolution as they are determined jointly by mechanisms at the atomic scale and long range contributions, as well as the question, to what extend the mechanisms that can be identified in colloids truly carry over to metallic alloy systems. To that end a coupled phase-field crystal – phase-field model has been started to be and will be continued to be developed to investigate these issues. Whereas in the second phase of the priority program the focus was on the technical development and exploration of different model contributions, in this next phase of the priority program we will exploit our developments so far and investigate in particular the relation between the system’s driving force, the nucleation rate, the mismatch between the heterogeneously nucleating phases (respectively a wall) and related contact angles further in close cooperation with further theoretical and experimental groups. The latter interaction will help to us identify – via switching off and on terms modelling specific assumed underlying mechanisms – those mechanisms in detail.

该项目的主要目标保持不变，即它旨在促进更全面地了解非均质成核和连续初始微观结构演变的动力学，因为它们是由原子尺度和长程贡献的机制共同决定的，以及问题，在胶体中可以识别的机制在多大程度上真正延续到金属合金系统。为此，已经开始并将继续开发耦合相场晶体相场模型来研究这些问题。而在优先计划的第二阶段，重点是技术开发和探索不同的模型贡献，在优先计划的下一阶段，我们将利用我们迄今为止的发展，特别是研究系统的驱动力，成核率，不均匀成核相（分别为壁）和相关接触角之间的失配进一步与其他理论和实验组密切合作。后者的相互作用将有助于我们识别-通过关闭和对特定假设的潜在机制进行建模-这些机制的细节。

项目成果

Solid-liquid surface tensions of critical nuclei and nucleation barriers from a phase-field-crystal study of a model binary alloy using finite system sizes.

• DOI: 10.1103/physreve.90.022403
• 发表时间: 2014-08
• 期刊: Physical review. E, Statistical, nonlinear, and soft matter physics
• 作者: M. Choudhary;J. Kundin;H. Emmerich;M. Oettel

Misfit and dislocation nucleation during heteroepitaxial growth

• DOI: 10.1016/j.commatsci.2013.11.030
• 发表时间: 2014-02-01
• 期刊: COMPUTATIONAL MATERIALS SCIENCE
• 影响因子: 3.3
• 作者: Choudhary, Muhammad Ajmal;Kundin, Julia;Emmerich, Heike
• 通讯作者: Emmerich, Heike

Bridging the phase-field and phase-field crystal approaches for anisotropic material systems

• DOI: 10.1140/epjst/e2014-02096-y
• 发表时间: 2014-02
• 期刊: The European Physical Journal Special Topics
• 作者: J. Kundin;M. Choudhary;H. Emmerich

Phase-field crystal modeling of anisotropic material systems of arbitrary Poisson's ratio

• DOI: 10.1080/09500839.2012.686173
• 发表时间: 2012-07
• 期刊: Philosophical Magazine Letters
• 影响因子: 1.2
• 作者: M. Choudhary;J. Kundin;H. Emmerich