A platform for research: civil engineering, architecture and urbanism
A platform for research: civil engineering, architecture and urbanism
Segregation of alloying elements at the TiC/V interface: A first-principles study
For precipitation/matrix coherent interface, the interfacial segregation behavior of solute atom plays a vital role in controlling the effectiveness of precipitation strengthening of the alloy. In this study, first-principles calculations based on density functional theory are used to figure out the interfacial structure of precipitates/vanadium and explain how solute atoms segregate at the interface and affect the interfacial strengthening. Firstly, according to the Baker-Nutting orientation relationship, the equilibrium interface structures are obtained. Meanwhiles, the segregation behavior of solute atoms at the different interfaces in vanadium alloys was studied. It is found that elements Sc, Ti, Y, Zr, Hf, and Ta, in the TiC/V(100) interface, tend to segregate at the interface, while other ones are not easy to segregate. The alloy elements show the same segregation trend as the TiC/V(100) interface, except for Nb, which also tends to segregate at the TiC/V(110) interface. According to the calculation, it is found that the alloying element with the larger atomic size and Voronoi volume is more likely to segregate into the interface, indicating that the atomic size effect dominates alloying element segregation at the two interfaces. The findings of this work can be used to develop theoretical approaches for future alloy designs by controlling alloying element doping.
Segregation of alloying elements at the TiC/V interface: A first-principles study
For precipitation/matrix coherent interface, the interfacial segregation behavior of solute atom plays a vital role in controlling the effectiveness of precipitation strengthening of the alloy. In this study, first-principles calculations based on density functional theory are used to figure out the interfacial structure of precipitates/vanadium and explain how solute atoms segregate at the interface and affect the interfacial strengthening. Firstly, according to the Baker-Nutting orientation relationship, the equilibrium interface structures are obtained. Meanwhiles, the segregation behavior of solute atoms at the different interfaces in vanadium alloys was studied. It is found that elements Sc, Ti, Y, Zr, Hf, and Ta, in the TiC/V(100) interface, tend to segregate at the interface, while other ones are not easy to segregate. The alloy elements show the same segregation trend as the TiC/V(100) interface, except for Nb, which also tends to segregate at the TiC/V(110) interface. According to the calculation, it is found that the alloying element with the larger atomic size and Voronoi volume is more likely to segregate into the interface, indicating that the atomic size effect dominates alloying element segregation at the two interfaces. The findings of this work can be used to develop theoretical approaches for future alloy designs by controlling alloying element doping.
Segregation of alloying elements at the TiC/V interface: A first-principles study
Tiantian Wu (author) / Peipei Zhang (author) / Jianfeng Tang (author) / Liang Wang (author) / Lei Deng (author) / Yurong Wu (author) / Huiqiu Deng (author) / Wangyu Hu (author) / Xingming Zhang (author)
2023
Article (Journal)
Electronic Resource
Unknown
Metadata by DOAJ is licensed under CC BY-SA 1.0
First-principles study of Ni/Ni3Al interface strengthening by alloying elements
| British Library Online Contents | 2009
First principles study of influence of alloying elements on TiAl: Lattice distortion
| British Library Online Contents | 1999
Strengthening effects of alloying elements W and Re on Ni3Al: A first-principles study
| British Library Online Contents | 2018
Strengthening effects of alloying elements W and Re on Ni3Al: A first-principles study
| British Library Online Contents | 2018
| British Library Online Contents | 2002