High-throughput investigation of the formation of double spinels

2020 ◽  
Vol 8 (48) ◽  
pp. 25756-25767
Author(s):  
Vancho Kocevski ◽  
Ghanshyam Pilania ◽  
Blas P. Uberuaga
Keyword(s):  
High Throughput ◽  
First Principles ◽  
First Principles Calculations ◽  
New Compounds

Using high-throughput first-principles calculations, a list of 92 double spinel chemistries are screened for their stability; 49 stable double spinels are identified, representing potentially new compounds with unique properties and functionality.

scholarly journals Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations

2019 ◽  
Vol 7 (4) ◽  
pp. 145-151 ◽  
Author(s):  
Yuchen Liu ◽  
Valentino R. Cooper ◽  
Banghui Wang ◽  
Huimin Xiang ◽  
Qian Li ◽  
...  
Keyword(s):  
Thermal Barrier Coatings ◽  
High Throughput ◽  
First Principles ◽  
Thermal Barrier ◽  
First Principles Calculations ◽  
Barrier Coatings

High throughput first-principles calculations of bixbyite oxides for TCO applications

2014 ◽  
Vol 16 (33) ◽  
pp. 17724-17733 ◽  
Author(s):  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen ◽  
Kalpana Volety ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
First Principles ◽  
Density Functional ◽  
Transparent Conducting Oxide ◽  
First Principles Calculations ◽  
Functional Theory ◽  
High Throughput Computing ◽  
Transparent Conducting ◽  
Computing Scheme

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications.

Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+and (BO3)3−

2015 ◽  
Vol 44 (15) ◽  
pp. 7041-7047 ◽  
Author(s):  
Lu Liu ◽  
Bingbing Zhang ◽  
Fangfang Zhang ◽  
Shilie Pan ◽  
Fangyuan Zhang ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Reactions ◽  
First Principles Calculations ◽  
New Compounds ◽  
532 Nm

Two new compounds, Pb6Ba2(BO3)5X (X = Cl, Br), were successfully synthesized by solid-state reactions. First-principles calculations show that they have large birefringence of 0.1582 and 0.1810 at 532 nm.

scholarly journals A global view of the phase transitions of SnO2 in rechargeable batteries based on results of high throughput calculations

2015 ◽  
Vol 3 (38) ◽  
pp. 19483-19489 ◽  
Author(s):  
Yingchun Cheng ◽  
Anmin Nie ◽  
Li-Yong Gan ◽  
Qingyun Zhang ◽  
Udo Schwingenschlögl
Keyword(s):  
Phase Transitions ◽  
High Throughput ◽  
First Principles ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
Global View ◽  
Ion Intercalation

The Materials Project database of high throughput first principles calculations is used to investigate the phase transitions of SnO2 during ion intercalation and extraction.

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