[HTML][HTML] Improving corrosion resistance of Mg–Li alloys by Sn microalloying

G Tian, J Wang, C Xue, S Wang, X Yang, H Su… - Journal of Materials …, 2023 - Elsevier
It is well known that the corrosion resistance of ultra-light Mg–Li alloys is inferior to traditional
Mg alloys due to the rapid oxidation of reactive Li on the surface. In this study, microalloying …

Probing the stability, adhesion strength, and fracture mechanism of Mg/Al2Y interfaces via first-principles calculations

Y Zhou, H Wang, Q Dong, J Tan, X Chen… - Materials Today …, 2022 - Elsevier
The interface is the “link bridge” between the reinforced phase and the matrix, and its
microstructures and configurations will directly affect the overall performance of composites …

Local atomic ordering strategy for high strength Mg alloy design by first-principle calculations

H Su, C Zhang, S Wang, G Tian, C Xue, J Wang… - Journal of Alloys and …, 2022 - Elsevier
In this study, solute X (X= Li, Al, Mn, Zn, Y, Zr, Nd, and Gd) solution strengthening in Mg
alloys have been screened by ab initio density functional theory calculations to quantify not …

[HTML][HTML] Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements

Y Chen, Q Hou, H Wang, EH Han, M Gao… - Journal of Materials …, 2023 - Elsevier
The corrosion resistance of ferrous alloys is greatly influenced by the presence of alloying
elements, however, predicting the coupling effects of these elements remains a challenge. In …

First-principles prediction of electrochemical polarization and mechanical behavior in Mg based intermetallics

P Mishra, P Kumar, L Neelakantan, I Adlakha - Computational Materials …, 2022 - Elsevier
Here the electrochemical and mechanical behavior for different Mg based intermetallics (Mg
17 Al 12, Mg Zn 2, Mg 3 N d, Mg 2 S i, Mg 24 Y 5, Mg 2 C a, Mg 12 C e, Mg 12 L a, Mg 2 C u …

Ultra-light Mg–Li alloy by design to achieve unprecedented high stiffness using the CALPHAD approach

G Tian, J Wang, C Xue, X Yang, S Wang, H Su - Calphad, 2023 - Elsevier
Abstract Over decades, Mg–Li alloys have been widely used in aerospace industries owing
to their low density (< 1.65 g/cm 3), medium strength (UTS: 130–200 MPa; YS: 100–170 …

First-principles modeling of corrosion current for passive magnesium alloys and its application in Mg-RE alloy

J Wang, X Zhang, X Zhang, Y Huang, Y Luo… - Materials Today …, 2024 - Elsevier
Theoretical calculation could simulate Mg alloy corrosion behavior from electrochemical
thermodynamic factors. By considering the kinetic factor as the passivation oxide layer, a …

[HTML][HTML] Towards quantum corrosion chemistry: screening perfect Cr, Ni sites and stoichiometry on top of an Fe (110) surface using DFT

Z Yang, C Zhang, S Wang, C Xue, G Tian, H Su… - RSC …, 2023 - pubs.rsc.org
For decades, corrosion has been classified into many categories according to the
microstructural morphology of the chemical reaction products. Until recently, the …

Application and research progress of first principles calculation in magnesium alloys

X Jiang, X Chen, Q Li, D Wang, Z Wu - Materials Today Communications, 2024 - Elsevier
First-principles calculations simulate and study material properties from a microscopic
perspective. It is a computational method involving materials science, physics, chemistry …

Edge sites regulation, strain and electric field effect on MoS2/CoS2 heterojunction catalysts for hydrogen evolution reaction

J Zhang, C Kang, J Ren, M Chen, Z Lin - The Journal of Chemical …, 2024 - pubs.aip.org
Heterojunction catalysts in the field of hydrogen evolution reaction (HER) from
electrocatalytic water splitting have recently become a hot research topic. In this paper, we …