Al-Li合金中 δ′/θ′/δ′复合沉淀相结构演化及稳定性的第一性原理探究

doi:10.11900/0412.1961.2021.00087

金属学报

2022, Vol. 58

Issue (10): 1325-1333 DOI: 10.11900/0412.1961.2021.00087

研究论文

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Al-Li合金中 δ′/θ′/δ′复合沉淀相结构演化及稳定性的第一性原理探究

王硕¹, 王俊升¹^,²(

)

^1.北京理工大学材料学院北京 100081
^2.北京理工大学前沿交叉科学研究院北京 100081

Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study

WANG Shuo¹, WANG Junsheng¹^,²(

)

^1.School of Materials, Beijing Institute of Technology, Beijing 100081, China
^2.Advanced Research Institute for Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China

引用本文:

王硕, 王俊升. Al-Li合金中 δ′/θ′/δ′复合沉淀相结构演化及稳定性的第一性原理探究[J]. 金属学报, 2022, 58(10): 1325-1333.
Shuo WANG, Junsheng WANG. Structural Evolution and Stability of the δ′/θ′/δ′ Composite Precipitate in Al-Li Alloys: A First-Principles Study[J]. Acta Metall Sin, 2022, 58(10): 1325-1333.

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摘要:

针对Al-Li合金中的复合沉淀相δ'/θ'/δ'存在的不同位相关系,采用第一性原理方法计算了不同界面结构的形成焓、界面能、解理功和理想解理强度,获得δ'/θ'/δ'在不同生长过程中的稳定界面结构。当θ'相包含奇数Cu层时,δ'/θ'采取反相(anti-phase) a / 2[110]结构；包含偶数Cu层时,δ'/θ'采取同相(in-phase) #2结构。且随着θ'相生长,2种位相通过沿界面[110]方向滑移a / 2实现。同时,δ'相将自发在θ'相上异质形核实现该稳定的δ'/θ'界面结构。基于Rose断裂模型,稳定界面结构拥有最高的黏合强度和理想解理强度。最后,基于界面间键合原子的晶体轨道重叠布居及键长分析,揭示了电子成键和结构稳定性的关系。表明界面间Al—Al键对结构稳定性起主导,且主要源自Al原子3p—3p轨道成键态贡献。

关键词 ： Al-Li合金, 复合沉淀相, 界面能, 理想强度, 电子结构, 第一性原理计算

Abstract：

To obtain the stable interfacial structures of a δ'/θ'/δ' nanocomposite precipitate in Al-Li alloys, the formation enthalpy, interfacial energy, cleavage work, and ideal cleavage strength are calculated for all constructed interface structures at different growth stages. Thus, the results indicate that the δ'/θ'/δ' adopts an anti-phase a /2[110] interfacial structure when the θ' phase contains an odd number of Cu layers; conversely, it adopts an in-phase #2 interfacial structure. As θ' increases, these two structures transform by slipping a /2 along the [110] direction. Simultaneously, the heterogeneous nucleation of δ' achieves the stable δ'/θ' interfacial structure spontaneously. Under Rose's fracture model, this stable interfacial structure also possesses the highest bonding strength and the largest ideal cleavage strength. Finally, the crystal orbital Hamilton population and bond length analyses reveal the relation between the electronic bonding and structural stability. It is shown that the inter Al—Al interactions significantly influence the structural stability, which mainly originated from the 3p—3p orbital-pair contributions.

Key words： Al-Li alloy composite precipitate interfacial energy ideal strength electronic structure first-principles calculation

收稿日期: 2021-02-26

ZTFLH:

TG146.2

基金资助:国家自然科学基金项目(52073030)

作者简介: 王硕,男,1993年生,博士生

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https://www.ams.org.cn/CN/10.11900/0412.1961.2021.00087 或 https://www.ams.org.cn/CN/Y2022/V58/I10/1325

图1 δ'/θ'/δ'复合沉淀相中反相和同相结构示意图以及2种同相的界面结构

图2 δ'/θ'/δ'复合沉淀相包含不同层Cu时采用同相#1和同相#2界面结构计算所得的形成焓(ΔH)

图3 δ'/θ'/δ'复合沉淀相由同相#2转变为反相a /2[010]和a /2[110]结构以及转变过程中界面δ'端的原子结构示意图

图4 δ'/θ'/δ'复合沉淀相由同相#2结构转变为反相结构的滑移势能面以及相应的滑移激活能

图5 包含2、3层Cu的δ'/θ'/δ'复合沉淀相采取不同位相关系时的ΔH

图6 求解θ'/δ'界面结构界面能的示意图

表1 3种界面结构的界面面积、界面能以及解理面各相的表面能

图7 3种θ'/δ'界面结构的键能-位移曲线以及对应的解理应力变化曲线

表2 基于Rose断裂模型拟合得到的3种界面结构的临界位移(dic),解理功(Gc)以及理想解理应力(σic)

图8 位于3种θ'/δ'界面处不同原子间的成键示意图

表3 位于3种θ′/δ′界面处,不同原子对化学键的键长 (nm)

表4 基于Hamilton矩阵的晶体轨道布局理论,位于3种θ'/δ'界面结构中,不同原子对的积分值(-ICOHP) (eV)

图 9 基于Hamilton举证的晶体轨道布局理论,在反相a /2[110]界面结构中不同分子轨道对Al1—Al2和Li1—Al3原子对成键的贡献值

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