Pressure-composition phase diagram of Ti-C from first principles

2013 ◽  
Vol 251 (3) ◽  
pp. 533-536 ◽  
Author(s):  
Chao Jiang ◽  
Wensen Jiang
Keyword(s):  
Phase Diagram ◽  
First Principles

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

First principles phase diagram calculations for the octahedral-interstitial system ,

Calphad ◽  
2012 ◽  
Vol 37 ◽  
pp. 151-157 ◽  
Author(s):  
Benjamin Paul Burton ◽  
Axel van de Walle
Keyword(s):  
Phase Diagram ◽  
First Principles

OXIDATION PHASE DIAGRAM OF SMALL ALUMINUM CLUSTERS BASED ON FIRST-PRINCIPLES CALCULATIONS

2009 ◽  
Author(s):  
Ligen Wang ◽  
Maija M. Kuklja ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
William W. Anderson ◽  
...  
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
First Principles Calculations ◽  
Aluminum Clusters

First-principles-only CALPHAD phase diagram of the solid aluminium-nickel (Al-Ni) system

Calphad ◽  
2020 ◽  
Vol 71 ◽  
pp. 102008
Author(s):  
Theresa Davey ◽  
Nguyen-Dung Tran ◽  
Arkapol Saengdeejing ◽  
Ying Chen
Keyword(s):  
Phase Diagram ◽  
First Principles

scholarly journals First-principles investigations of the magnetic phase diagram of Gd1−xCaxMnO3

2019 ◽  
Vol 99 (14) ◽  
Author(s):  
Hichem Ben Hamed ◽  
Martin Hoffmann ◽  
Waheed A. Adeagbo ◽  
Arthur Ernst ◽  
Wolfram Hergert ◽  
...  
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
Magnetic Phase ◽  
Magnetic Phase Diagram
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