Novel compounds of cerium binary alloys from high-throughput first-principles calculations

2018 ◽  
Vol 123 (23) ◽  
pp. 235102 ◽  
Author(s):  
Xiaorui Sun ◽  
Yawei Lei ◽  
Rulong Zhou ◽  
Bo Zhang
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Binary Alloys ◽  
First Principles Calculations

scholarly journals Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

2011 ◽  
Vol 84 (21) ◽  
Author(s):  
Michal Jahnátek ◽  
Ohad Levy ◽  
Gus L. W. Hart ◽  
Lance J. Nelson ◽  
Roman V. Chepulskii ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Binary Alloys ◽  
First Principles Calculations ◽  
Ordered Phases

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.

First Principles Calculations of Transition Metal Binary Alloys: Phase Stability and Surface Effects

2017 ◽  
Vol 46 (6) ◽  
pp. 3776-3783 ◽  
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Koji Shimizu ◽  
Ryo Kishida ◽  
Kazuki Kojima ◽  
...  
Keyword(s):  
Transition Metal ◽  
Phase Stability ◽  
First Principles ◽  
Binary Alloys ◽  
Surface Effects ◽  
First Principles Calculations

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.

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