Pourbaix Diagrams as a Simple Route to First Principles Corrosion Simulation

2019 ◽  
Vol 166 (11) ◽  
pp. C3186-C3192 ◽  
Author(s):  
S. C. Perry ◽  
S. M. Gateman ◽  
L. I. Stephens ◽  
R. Lacasse ◽  
R. Schulz ◽  
...  
Keyword(s):  
First Principles ◽  
Simple Route ◽  
Pourbaix Diagrams ◽  
Corrosion Simulation

Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams

2015 ◽  
Vol 119 (32) ◽  
pp. 18177-18187 ◽  
Author(s):  
Zhenhua Zeng ◽  
Maria K. Y. Chan ◽  
Zhi-Jian Zhao ◽  
Joseph Kubal ◽  
Dingxin Fan ◽  
...  
Keyword(s):  
First Principles ◽  
Pourbaix Diagrams

Electrochemical Pourbaix diagrams of Mg-Zn alloys from first-principles calculations and experimental thermodynamical data

2021 ◽  
Author(s):  
Xinxin Dong ◽  
Bo Wei ◽  
Dominik Legut ◽  
Haijun Zhang ◽  
Ruifeng Zhang
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Degradation Behaviour ◽  
Pourbaix Diagrams ◽  
Superior Mechanical Properties ◽  
Zn Alloys

Mg-Zn alloys have attracted much attention as biodegradable alloys owing to their superior mechanical properties and excellent biocompatibility. However, their corrosion/degradation behaviour has become a major issue for various biomedical...

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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