第一性原理计算方法在钢中夹杂物研究中的应用

doi:10.13228/j.boyuan.issn1006-9356.20230164

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摘要钢中夹杂物控制对提高钢的性能十分重要,第一性原理计算方法可以从微观角度解释并预测钢中夹杂物生成机理,并解释其结构与性能的关系,现已开始在钢中夹杂物性质研究中应用。综述了第一性原理计算方法在钢中夹杂物控制研究中的应用,包括钢中夹杂物诱导腐蚀、异质形核和力学性能等性质,总结了表面能、电子功函数、界面能、黏附功以及体积模量等性质参数的意义及计算公式,对比了其与钢基体之间的性质差异。采用第一性原理计算方法研究钢中夹杂物性质,可为钢中夹杂物控制提供一定的理论基础。

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	张静
	刘瀚泽
	张世锟
	任强
	张立峰

关键词 ：第一性原理计算, 钢中夹杂物, 电子功函数, 异质形核, 力学性能

Abstract：It is very important to control the inclusions in steel to improve steel performance. The first-principles calculation method can explain and predict the formation mechanism of inclusions in steel and explain the relationship between structure and properties from microscopic point of view. The first-principles calculation method has been applied to the study of inclusions in steel. The application of first-principles calculation method in the study of inclusions control in steel is reviewed, including inclusions induced corrosion, heterogeneous nucleation and mechanical properties. The meaning and calculation formula of surface energy, electron work, interfacial energy, adhesion work and bulk modulus are summarized, and the property differences between them and steel matrix are compared. The study of inclusions in steel by first principles calculation method can provide a theoretical basis for the control of inclusions in steel.

Key words： first-principles calculation inclusions in steel electronic work function heterogeneous nucleation mechanical property

收稿日期: 2023-03-22

基金资助:国家自然基金项目资助项目(U22A20171); 燕山大学基础创新科研培育项目资助项目(2021LGZD018)

通讯作者: 张立峰(1972—), 男, 博士, 教授; E-mail: zhanglifeng@ncut.edu.cn

作者简介: 张静(1982—), 女, 博士, 教授; E-mail: zhangjing@ysu.edu.cn

引用本文:

张静, 刘瀚泽, 张世锟, 任强, 张立峰. 第一性原理计算方法在钢中夹杂物研究中的应用[J]. 中国冶金, 2023, 33(8): 6-16. ZHANG Jing, LIU Hanze, ZHANG Shikun, REN Qiang, ZHANG Lifeng. Application of first-principles calculation method in study of inclusions in steel[J]. China Metallurgy, 2023, 33(8): 6-16.

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http://www.zgyj.ac.cn/CN/10.13228/j.boyuan.issn1006-9356.20230164 或 http://www.zgyj.ac.cn/CN/Y2023/V33/I8/6

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