亚稳相图研究及其在特种陶瓷涂层中的应用进展
收稿日期: 2019-06-03
修回日期: 2019-07-22
网络出版日期: 2019-10-17
基金资助
国家自然科学基金(51701232);中国科学院率先行动“百人计划”(2017-118)
Review on Metastable Phase Diagrams: Application Roles in Specialty Ceramic Coatings
Received date: 2019-06-03
Revised date: 2019-07-22
Online published: 2019-10-17
Supported by
National Natural Science Foundation of China(51701232);Hundred Talents Program of Taking the Lead of the Chinese Academy of Sciences(2017-118)
相图, 又称相平衡图, 是“材料设计的索骥图”, 而涂层的制备过程中(如物理气相沉积, Physical Vapor Deposition, 简称PVD), 系统一般远离平衡态, 获得的相为亚稳相, 相图计算CALPHAD (CALculation of PHAse Diagrams)方法的应用遇到了挑战。本文概述了模拟涂层材料亚稳相图的研究历程, 重点介绍了近期建立的临界表面扩散亚稳相图模型, 即通过耦合CALPHAD、第一性原理计算和高通量磁控溅射镀膜实验的方法对涂层材料的亚稳相进行表面扩散模拟, 相关计算仅需要一个高通量镀膜实验作为基础数据, 获得的亚稳相图也得到了实验验证。由此, 可以建立相关材料体系的稳定和亚稳相图数据库, 通过组分-制备工艺-组织结构和性能的关系, 指导陶瓷涂层材料的设计, 助推研发时间和成本“双减半”目标的实现。
黄烨琰 , 徐凯 , 吴波 , 李朋 , 常可可 , 黄峰 , 黄庆 . 亚稳相图研究及其在特种陶瓷涂层中的应用进展[J]. 无机材料学报, 2020 , 35(1) : 19 -28 . DOI: 10.15541/jim20190272
Phase diagrams, also known as equilibrium phase diagrams, serve as a road map for materials design. However, preparation process of coatings (such as Physical Vapor Deposition, PVD) is generally far from equilibrium and results in metastable phases. Thus, the CALPHAD (Calculation of Phase Diagrams) approach faces a challenge in calculating the metastable phase diagrams for PVD coating materials. Here we summarized the development of the modeling methodology for the metastable phase diagrams, where the model with critical surface diffusion distance established in recent years were highlighted. The CALPHAD approach, first-principles calculations coupled with high-throughput magnetron sputtering experiments were used to model the atomic surface diffusion, while only one key combinatorial experiment was performed to obtain the basic data for the computation, and the calculated metastable phase diagrams were confirmed by further experiments. Therefore, the database of the stable and metastable phase diagrams can be established, which will be used to guide the design of the ceramic coating materials by the relationship of composition, processing, microstructure, and performance. This model can also help to achieve the goal to shorten the time and reduce the costs of materials research and development.
Key words： metastable phase formation diagram; model; surface diffusion; application; review
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