Stability and mechanical properties of molybdenum carbides and the Ti–Mo–C solid solutions: A first-principles study

2021 ◽  
pp. 125178
Author(s):  
V.I. Ivashchenko ◽  
P.E.A. Turchi ◽  
V.I. Shevchenko ◽  
L.A. Ivashchenko ◽  
Leonid Gorb ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Study ◽  
Molybdenum Carbides

Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study

2019 ◽  
Vol 158 ◽  
pp. 140-148 ◽  
Author(s):  
Wenyue Zhao ◽  
Wei Li ◽  
Xiaoqing Li ◽  
Shengkai Gong ◽  
Levente Vitos ◽  
...  
Keyword(s):  
Mechanical 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.

Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study

2021 ◽  
Vol 26 ◽  
pp. e00539
Author(s):  
Jonah Nagura ◽  
Timothy M. Ashani ◽  
Paul O. Adebambo ◽  
F. Ayedun ◽  
Gboyega A. Adebayo
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
First Principles Study
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