合金元素对bcc-Cu/NiAl共析出影响的第一性原理研究

doi:10.11896/cldb.22070183

材料导报

2024, Vol. 38

Issue (9): 22070183-6 https://doi.org/10.11896/cldb.22070183

金属与金属基复合材料

合金元素对bcc-Cu/NiAl共析出影响的第一性原理研究

吴迪¹, 林方敏¹, 张洪龙², 宋孟³, 杨永^1,*, 殷兆良⁴, 章小峰¹

1 安徽工业大学冶金工程与资源综合利用安徽省重点实验室,安徽马鞍山 243002
2 中钢集团郑州金属制品研究院有限公司,郑州 450001
3 安徽工业大学冶金减排与资源综合利用教育部重点实验室,安徽马鞍山 243002
4 天晟金属科技有限公司,山东滨州 256600

First-principles Study on Effect of Alloying Elements on Co-precipitation of bcc-Cu/NiAl

WU Di¹, LIN Fangmin¹, ZHANG Honglong², SONG Meng³, YANG Yong^1,*, YIN Zhaoliang⁴, ZHANG Xiaofeng¹

1 Anhui Province Key Laboratory of Metallurgical Engineering & Resources Recycling, Anhui University of Technology, Ma'anshan 243002, Anhui, China
2 Sinosteel Zhengzhou Research Institute of Steel Wire Products Co., Ltd., Zhengzhou 450001, China
3 Key Laboratory of Metallurgical Emission Reduction & Resources Recycling Ministry of Education, Anhui University of Technology, Ma'anshan 243002, Anhui, China
4 Zouping Tiansheng Metal Technology Co., Ltd., Binzhou 256600,Shandong, China

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摘要 bcc-Cu和NiAl共析出是高强度钢常用且有效的强化方式。为了探究不同合金元素对bcc-Cu/NiAl共析出影响,本工作利用第一性原理计算了合金元素X(X= Cr,Co,Mo,W,V,Mn)对bcc-Cu(001)/NiAl(001)界面性质的影响,并分析上述合金元素掺杂前后界面黏附功、界面能和电子性质。研究结果表明,当Cr、Mo、W、V、Mn掺杂Al终端bcc-Cu/NiAl界面时,界面的黏附功升高,界面能下降,有利于bcc-Cu/NiAl共析出,其中Mo、W、V合金化效果更佳。掺杂Ni终端界面时,界面稳定性低于掺杂Al终端时。电子结构分析表明,掺杂Al终端时,掺杂原子与界面处Cu原子之间的电子轨道产生明显杂化,显著加强原子间的相互作用。而替换Ni原子时,轨道杂化程度较弱。Mo、W、V掺杂后,界面处电荷密度增加,Cu原子与合金原子之间形成更强的非极性共价键。

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关键词: 第一性原理 Cu/NiAl共析出界面能态密度

Abstract: Co-precipitation of bcc-Cu and NiAl is an effective strengthening method commonly used for high strength steel. To investigate thoroughly the effects of different alloying elements on the co-precipitation of bcc-Cu/NiAl, the interfacial properties of element X (X= Cr, Co, Mo, W, V, Mn)-doped bcc-Cu(001)/NiAl(001) interfaces were studied based on first principles. The analysis of interfacial adhesion work, interfacial energy and electronic properties could clarify the significance of interfacial alloying. The calculated results show that when the Al-terminal bcc-Cu/NiAl interface dopes with Cr, Mo, W, V, Mn, the adhesion work increases, the interfacial energy decreases, promoting co-precipitation of bcc-Cu/NiAl, but the effects are more stronger when Al replaced by Mo, W or V. The interfacial stability of Ni-terminal interface is lower than that of Al-terminal interface. The electron structure analysis shows that Cr, Co, Mo, W, V, Mn have obvious hybridization of electron orbitals with Cu atoms at the interface and significantly strengthen the interatomic interaction when Al-terminal bcc-Cu/NiAl interface is doped. When Ni-terminal interface is doping, the hybridization degree is weak. After Mo, W and V doping the interface, the charge density at the interface increases, and stronger non-polar covalent bonds are formed between Cu atoms and alloying atoms.

Key words: first-principles bcc-Cu/NiAl co-precipitates interfacial energy partial density of states

出版日期: 2024-05-10 发布日期: 2024-05-13

ZTFLH:

TG142.1

基金资助: 安徽省自然科学基金(2108085QE214);安徽省冶金工程与资源循环利用重点实验室开放基金(SKF19-02);冶金减排与资源综合利用教育部重点实验室开放基金(JKF20-07)

通讯作者: * 杨永,安徽工业大学冶金工程学院讲师。2019年1月毕业于东北大学材料科学与工程学院,获得博士学位。主要从事(超)高强度钢开发设计及第二相析出热/动力学计算。近几年,在金属材料领域期刊发表多篇SCI论文。yyang@ahut.edu.cn

作者简介: 吴迪,现为安徽工业大学冶金工程学院硕士研究生,在杨永老师的指导下进行研究。目前主要研究领域为超高强钢的第二相析出强化行为。

引用本文:

吴迪, 林方敏, 张洪龙, 宋孟, 杨永, 殷兆良, 章小峰. 合金元素对bcc-Cu/NiAl共析出影响的第一性原理研究[J]. 材料导报, 2024, 38(9): 22070183-6.
WU Di, LIN Fangmin, ZHANG Honglong, SONG Meng, YANG Yong, YIN Zhaoliang, ZHANG Xiaofeng. First-principles Study on Effect of Alloying Elements on Co-precipitation of bcc-Cu/NiAl. Materials Reports, 2024, 38(9): 22070183-6.

链接本文:

http://www.mater-rep.com/CN/10.11896/cldb.22070183 或 http://www.mater-rep.com/CN/Y2024/V38/I9/22070183

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