晶体相场模型及其在材料微结构演化中的应用

doi:10.11900/0412.1961.2017.00336

金属学报

2018, Vol. 54

Issue (2): 278-292 DOI: 10.11900/0412.1961.2017.00336

本期目录 | 过刊浏览

晶体相场模型及其在材料微结构演化中的应用

高英俊^1,²(

), 卢昱江², 孔令一², 邓芊芊^1,², 黄礼琳^2,³, 罗志荣^2,³

1 广西大学广西相对论天体物理重点实验室与广西高校新能源重点实验室南宁 530004
2 广西大学物理科学与工程技术学院南宁 530004
3 玉林师范学院物理科学与工程技术系玉林 537000

Phase Field Crystal Model and Its Application for Microstructure Evolution of Materials

Yingjun GAO^1,²(

), Yujiang LU², Lingyi KONG², Qianqian DENG^1,², Lilin HUANG^2,³, Zhirong LUO^2,³

1 Guangxi Key Laboratory for the Relativistic Astrophysics and Guangxi College and University Key Laboratory of Novel Energy Materials, Guangxi University, Nanning 530004, China
2 School of Physical Science and Technology, Guangxi University, Nanning 530004, China
3 Institute of Physics Science and Engineering Technology, Yulin Normal University, Yulin 537000, China

引用本文:

高英俊, 卢昱江, 孔令一, 邓芊芊, 黄礼琳, 罗志荣. 晶体相场模型及其在材料微结构演化中的应用[J]. 金属学报, 2018, 54(2): 278-292.
Yingjun GAO, Yujiang LU, Lingyi KONG, Qianqian DENG, Lilin HUANG, Zhirong LUO. Phase Field Crystal Model and Its Application for Microstructure Evolution of Materials[J]. Acta Metall Sin, 2018, 54(2): 278-292.

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摘要:

随着计算机技术的快速发展,计算机模拟实验在材料科学中的作用越来越突出。计算机数值模拟技术已经和实验观测、理论模型分析并称为20世纪以来的三大科学研究方法。本文首先简要地从空间特征分辨尺度和时间特征尺度比较了几种重要的计算模拟方法——分子动力学(MD)、传统相场方法(TPF)和晶体相场(PFC)方法的各自适应的特征尺度范围和特点。在模拟纳观尺度的材料微结构演化,PFC在特征时间尺度上更具优势。其次,介绍了PFC模型,及其建立的物理基础和数学基础,以及该方法的特色优势。同时,介绍该PFC模型的拓展与推广,包括二元和多元体系、气-液-固三相体系、双模和多模体系的PFC模型,以及求解PFC模型的动力学方程数值计算的关键技术与主要步骤。再次,结合作者在材料微结构演化方面的研究,着重介绍PFC模型的几个重要方面的应用例子,包括材料纳观缺陷结构演化、凝固的枝晶生长和晶体外延生长、高温预熔化变形和动态回复、纳观尺度的裂纹扩展与分叉、无序-有序金属玻璃转变、石墨烯的缺陷结构、金属互联线电迁移空洞、多铁复合材料的畴结构、金属泡沫结构的生成等。最后,总结并指出PFC模型的拓展方向与今后应用的重点方面和新领域。

关键词 ：晶体相场模型, 数值模拟, 微结构演化, 缺陷, 空洞裂纹

Abstract：

With the rapid development of computer technology, the roles of computer numerical simulation technology in materials are more and more prominent. Computer numerical simulation technology, real experimental observation and theoretical model analysis are the same important and are known as three great scientific research methods since the 20^th century. In this paper, several important computational numerical simulation methods are briefly compared, firstly, in the spatial characteristic resolution scale and the characteristic time scale, for example, for molecular dynamics (MD), traditional phase field (TPF), and phase field crystal (PFC) method. For simulation of microstructure evolution in nano-scale, the PFC method is of the advantage on the characteristic time scale. Then, the PFC model, and its physical and mathematical basises for establishment, as well as the special feature of the method, are introduced. Next, the development of the PFC models are presented, including the PFC model of binary and multi-element alloys, of gas-liquid-solid three systems, of two-mode and multimode systems, as well as the key technology and the main procedure of the numerical calculation of the dynamic equation solution. After that, combining with the research works of the authors' group in the microstructure evolution of materials, several examples of important aspects of application of the PFC model are presented, including the nanostructure of defects of materials, dendritic growth and heterogenous epitxial growth, premelting under deformation at high temperature and dynamic recovery, extension and bifurcation of cracks on nanoscale, matalllic glass transition, defect structures of graphene, voids formation of electromigration in metal interconnects, microstructure in multiferroic composite matrials, and the formation of the structure of the metal foams. Finally, a summary is given and the development direction and future emphasis application and new fields of the PFC model are pointed out.

Key words： phase field crystal numerical simulation microstructure evolution defect void-crack

收稿日期: 2017-08-14

基金资助:国家自然科学基金项目Nos.51161003和51561031及广西自然科学基金重点项目No.2012GXNSFDA053001

作者简介:

作者简介高英俊,男,1962年生,教授,博士

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图1 对应于不同空间尺度的微结构的几种主要数值计算方法

表1 几种模拟方法的特征时间和特征分辨尺度的对比[2,14~18]

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