Cr diffusion at the FeCr/Cr2O3 interface: A first-principles study

YS Zhang, WQ Qiao, W Li, K Li, WH Wang… - Computational Materials …, 2023 - Elsevier
Cr diffusion from matrix FeCr alloy (metallic interconnect) results in Cr poisoning of the
cathode of Solid Oxide Fuel Cells, which recently became an urgent issue to be solved. The …

A systematic investigation on the surface properties of Ti2AlC via first-principles calculations

P Liu, Z Liu, B Hou, A Wang, J Xie, Z Wang - Surface Science, 2023 - Elsevier
In this study, the surface properties of Ti 2 AlC surface with different configurations were
systematically investigated based on the analysis of surface energy and electronic structure …

[HTML][HTML] Microstructure and Mechanical Properties of Dual Scaled NbC/Ti2AlC Reinforced Titanium–Aluminum Composite

S Cui, C Cui, X Wang - Materials, 2023 - mdpi.com
A TiAl composite containing hybrid particles and whisker reinforcements is fabricated by
vacuum melting. The results of this study show that the comprehensive mechanical …

Multiple ceramic particles help to improve oxidation resistance of TiAl alloy

G Zeng, Y Wang, T Ma, X Wang, D Zhu, H Fang… - Applied Surface …, 2024 - Elsevier
A novel microstructural regulation strategy was utilized to improve the oxidation resistance of
TiAl alloy by the controllable multiple ceramic particles. TiAl composites were prepared …

[HTML][HTML] Influence of nano-BN inclusion and mechanism involved on aluminium-copper alloy

Z Zhang, Q Zeng, N Wang, L Wang, Q Wu, X Li… - Scientific Reports, 2024 - nature.com
Taking advantage of the high specific surface area of the nanoparticles, boron nitride (BN)
nanoparticles were incorporated into the semi-solidified aluminium-copper alloy Al–5Cu–Mn …

[HTML][HTML] Tensile properties and fracture mechanism of the Ti2AlC (0001)/TiAl (111) interface: Insights from a first-principles study

X Pei, M Yuan, P Zhou, J Zhu, W Yang, X Zhou… - Journal of Materials …, 2023 - Elsevier
A combination of three methods, Griffith theory, work of interface separation, and first-
principles tensile simulations, has been applied to uncover the Ti 2 AlC/TiAl interface's …

Effect of solutes segregation in a binary TiAl alloy: A first-principles calculation method

X Zhang, Y Yue, D Xu, J Qin, X Zhang, R Liu - Materials Today …, 2024 - Elsevier
Comprehending the interfacial structures and energetics of interfaces between γ-TiAl and α
2-Ti 3 Al phase is critical to understanding the stabilities of the binary-phase TiAl-Ti 3 Al …

First principles investigation of in-situ NiAl (110)/Ag (111) and NiAl (110)/MoO3 (010) heterogeneous interfaces behavior in composite coatings

B Sun, F Ding, B Qiu, J Guo, T Cao - Surfaces and Interfaces, 2024 - Elsevier
The interface properties of in-situ NiAl (110)/Ag (111) and NiAl (110)/MoO 3 (010)
heterogeneous interfaces were systematically studied by first-principles calculation method …

Insight into the strengthening mechanism of Ti2AlC (0001)/TiAl (111) interface doped with alloying elements by using first principle calculation

X Pei, M Yuan, P Zhou, J Zhu, W Yang, Y Wang… - Materials Today …, 2024 - Elsevier
Three doping schemes, namely single-atom doping, multi-atom doping, and co-doping
schemes, were used to reveal the strengthening mechanism of Ti 2 AlC (0001)/TiAl (111) …

Microscopic mechanism of the effect of Nb and Cr co-doping on the strength and ductility of Ti2AlC/Ti3Al coherent interface

T Yang, J Wang, CH Zhang - Surfaces and Interfaces, 2023 - Elsevier
We employ first-principles calculations to study the adhesion work, interface energy, and
electronic structure of Ti 2 AlC/Ti 3 Al interfaces. A novel interface mismatch model is …