scholarly journals First-principles phase diagram calculations for the HfC–TiC, ZrC–TiC, and HfC–ZrC solid solutions

2009 ◽  
Vol 80 (13) ◽  
Author(s):  
O. Adjaoud ◽  
G. Steinle-Neumann ◽  
B. P. Burton ◽  
A. van de Walle
Keyword(s):  
Phase Diagram ◽  
Solid Solutions ◽  
First Principles

Phase diagram, electronic, mechanical and thermodynamic properties of TiB2–ZrB2 solid solutions: A first-principles study

2021 ◽  
Vol 263 ◽  
pp. 124340
Author(s):  
V.I. Ivashchenko ◽  
P.E.A. Turchi ◽  
V.I. Shevchenko ◽  
N.R. Mediukh ◽  
Leonid Gorb ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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

Metastable Phase Diagram of Nanocrystalline ZrO2−Sc2O3 Solid Solutions

2009 ◽  
Vol 113 (43) ◽  
pp. 18661-18666 ◽  
Author(s):  
Paula M. Abdala ◽  
Aldo F. Craievich ◽  
Marcia C. A. Fantini ◽  
Marcia L. A. Temperini ◽  
Diego G. Lamas
Keyword(s):  
Phase Diagram ◽  
Solid Solutions ◽  
Metastable Phase ◽  
Metastable Phase Diagram
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