scholarly journals Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles

Data in Brief ◽  
2015 ◽  
Vol 5 ◽  
pp. 900-912 ◽  
Author(s):  
Bi-Cheng Zhou ◽  
Shun-Li Shang ◽  
Yi Wang ◽  
Zi-Kui Liu
Keyword(s):  
First Principles ◽  
Diffusion Coefficients ◽  
Mg Alloys ◽  
Alloying Elements ◽  
Data Set

A first-principles study of the diffusion coefficients of alloying elements in dilute α-Ti alloys

2016 ◽  
Vol 18 (25) ◽  
pp. 16870-16881 ◽  
Author(s):  
W. W. Xu ◽  
S. L. Shang ◽  
B. C. Zhou ◽  
Y. Wang ◽  
L. J. Chen ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Diffusion Coefficients ◽  
Alloying Elements ◽  
Solute Diffusion ◽  
Key Factors ◽  
Comprehensive Investigation ◽  
Ti Alloys ◽  
Vibrational Features ◽  
Bonding Characteristics

We present a comprehensive investigation of the diffusion of alloying elements X in dilute α-Ti alloys. Besides the effect of solute size, two other key factors governing solute diffusion in dilute α-Ti are clarified: the chemical bonding characteristics and vibrational features of X–Ti pairs.

scholarly journals Effects of Alloying Elements on Stacking Fault Energies and Electronic Structures of Binary Mg Alloys: A First-Principles Study

2013 ◽  
Vol 2 (1) ◽  
pp. 29-36 ◽  
Author(s):  
William Yi Wang ◽  
Shun Li Shang ◽  
Yi Wang ◽  
Zhi-Gang Mei ◽  
Kristopher A. Darling ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Stacking Fault ◽  
Mg Alloys ◽  
Alloying Elements ◽  
First Principles Study ◽  
Stacking Fault Energies

Rapid screening alloying elements for improved corrosion resistance on the Mg (0001) surface using first principles calculations

2021 ◽  
Author(s):  
Chi Zhang ◽  
Junsheng Wang ◽  
Xin Li ◽  
Shuo Wang ◽  
Shijie Zhu ◽  
...  
Keyword(s):  
Corrosion Resistance ◽  
Anodic Dissolution ◽  
First Principles ◽  
Mg Alloys ◽  
Alloying Elements ◽  
Rapid Screening ◽  
First Principles Calculations ◽  
The Poor

The poor corrosion resistance of Mg alloys is a major challenge for their applications. The corrosion of Mg alloys is mainly controlled by the anodic dissolution of Mg and the...

scholarly journals First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

2016 ◽  
Vol 3 (1) ◽  
Author(s):  
Matti Ropo ◽  
Markus Schneider ◽  
Carsten Baldauf ◽  
Volker Blum
Keyword(s):  
Amino Acids ◽  
First Principles ◽  
Data Set
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