基于热力学和动力学协同的析出相模拟

doi:10.11900/0412.1961.2020.00413

金属学报

2021, Vol. 57

Issue (1): 55-70 DOI: 10.11900/0412.1961.2020.00413

综述

本期目录 | 过刊浏览

基于热力学和动力学协同的析出相模拟

刘峰¹^,²(

), 王天乐¹

^1.西北工业大学凝固技术国家重点实验室西安 710072
^2.西北工业大学分析与测试中心西安 710072

Precipitation Modeling via the Synergy of Thermodynamics and Kinetics

LIU Feng¹^,²(

), WANG Tianle¹

^1.State Key Laboratory of Solidification Processing, Northwestern Polytechnical University ;Xi'an 710072, China
^2.Analytical & Testing Center, Northwestern Polytechnical University ;Xi'an 710072, China

引用本文:

刘峰, 王天乐. 基于热力学和动力学协同的析出相模拟[J]. 金属学报, 2021, 57(1): 55-70.
Feng LIU, Tianle WANG. Precipitation Modeling via the Synergy of Thermodynamics and Kinetics[J]. Acta Metall Sin, 2021, 57(1): 55-70.

全文: PDF(4502 KB) HTML

摘要:

析出强化是提升金属材料力学性能的重要手段，研究其涉及的析出相形成过程及机理对于理性控制强化效果，意义重大。本文立足于对相变热力学和动力学协同变化的处理，简要综述了基于CALPHAD计算热力学的介观尺度析出相模拟方法(包括DICTRA模拟、Kampmann-Wagner数值模型、Svoboda-Fischer-Fratzl-Kozeschnik模型、扩散场胞法)和从第一性原理计算出发的多尺度方法(包括相场法和基于Fokker-Planck方程的多尺度组织模拟)。基于此，对金属材料热处理过程中析出相形成机理模拟研究的现状与发展前景做了探讨。

关键词 ：析出相, 热力学, 动力学, 组织模拟

Abstract：

Owing to the critical role precipitation hardening plays in the improved mechanical performance of metals, understanding the formation mechanisms of precipitates is significant for the rational control of the corresponding and correlated effects. From the perspective of the synergetic variation of thermodynamics and kinetics, the current work briefly reviews the mesoscale methods for precipitation modeling based on the computational thermodynamics of CALPHAD (including the DICTRA simulation, Kampmann-Wagner numerical model, Svoboda-Fischer-Fratzl-Kozeschnik model, and diffusion field cell model) and the multiscale methods based on first-principles calculations (including the phase field model and multiscale structural modeling using the Fokker-Planck equation). On this basis, the research and development of precipitation modeling for heat-treated metals is discussed in detail.

Key words： precipitate thermodynamics kinetics structural modeling

收稿日期: 2020-10-16

ZTFLH:

TG113.12

基金资助:国家重点研发计划项目(2017YFB0703001);国家自然科学基金项目(51134011);中国博士后科学基金项目(2018M643729);陕西省自然科学基金研究计划项目(2019JQ-091);凝固技术国家重点实验室研究基金项目(2019-TZ-01)

作者简介: 刘峰，男，1974年生，教授

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图1 经典形核理论中析出相形成时Gibbs自由能变化随着半径R变化的示意图[11]

图2 DICTRA的模拟流程图[37]

图3 1053 K下Fe-12Cr-0.1C合金中稳定M23C6、亚稳M7C3和M3C的竞争析出三胞模拟[39]

图4 平均半径为Rˉ的微粒尺寸对数正态分布[46]

图5 “类Euler法”中析出物的长大[11]

图6 用不同的界面能基于SFFK模型得到的Fe-Mn-Si-Cr-Mo-Ti-C体系在600℃下的析出次序[29]

图7 不同空间尺度计算模块间关联的多尺度模型图解[93]

图8 在考虑不同各向异性条件下利用第一性原理所得热力学参量对θ'形貌的相场模拟[94](a) isotropic (b) interface only (c) strain only(d) interface+strain (e) interface+strain+kinetics (f) experiment

图9 可积深度神经网络的图示[98]

图10 Al-2%Cu (原子分数)合金中θ'在473 K析出的尺寸演化和析出序列GP区→θ"→θ' [30]

图11 Fe-2%C (原子分数)合金在473 K下ε-Fe2C、η-Fe2C和θ-Fe3C析出时体系能量演化和碳化物中基础构成单元数量的变化[58]

图12 ε-Fe2C和η-Fe2C析出时热力学驱动力和动力学能垒随着析出物中基础构成单元数量和温度的变化[58]

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