scholarly journals Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining

RSC Advances ◽  
2018 ◽  
Vol 8 (45) ◽  
pp. 25534-25545 ◽  
Author(s):  
Joohwi Lee ◽  
Nobuko Ohba ◽  
Ryoji Asahi
Keyword(s):  
Data Mining ◽  
Regression Analysis ◽  
Evolutionary Algorithms ◽  
Crystal Structures ◽  
First Principles ◽  
Efficient Algorithms ◽  
First Principles Calculations ◽  
Oxygen Ion Conductivity ◽  
Oxygen Ion ◽  
Oxygen Ion Conductors

Search for crystal structures of ZrO2 with higher oxygen-ion conductivity by evolutionary algorithms, first-principles calculations, and regression analysis.

New Insights into the Crystal Structures of Plutonium Hydrides from First-Principles Calculations

2018 ◽  
Vol 122 (18) ◽  
pp. 10103-10112 ◽  
Author(s):  
Shichang Li ◽  
Bingyun Ao ◽  
Xiaoqiu Ye ◽  
Ruizhi Qiu ◽  
Tao Gao
Keyword(s):  
Crystal Structures ◽  
First Principles ◽  
First Principles Calculations

Fe–Si networks in Na2FeSiO4 cathode materials

2016 ◽  
Vol 18 (34) ◽  
pp. 23916-23922 ◽  
Author(s):  
P. Wu ◽  
S. Q. Wu ◽  
X. Lv ◽  
X. Zhao ◽  
Z. Ye ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Crystal Structures ◽  
Cathode Materials ◽  
First Principles ◽  
Low Energy ◽  
Adaptive Genetic Algorithm ◽  
First Principles Calculations ◽  
Network Search ◽  
Algorithm Search

Using a combination of adaptive genetic algorithm search, motif-network search scheme and first-principles calculations, we have systematically studied the low-energy crystal structures of Na2FeSiO4.

Structure, stability, mechanical and electronic properties of Fe–P binary compounds by first-principles calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (100) ◽  
pp. 81943-81956 ◽  
Author(s):  
Jing Wu ◽  
XiaoYu Chong ◽  
Rong Zhou ◽  
YeHua Jiang ◽  
Jing Feng
Keyword(s):  
Electronic Properties ◽  
Crystal Structures ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Structure Stability ◽  
First Principles Calculations ◽  
Binary Compounds

The equilibrium crystal structures, stability, elastic properties, hardness and electronic structures of all the Fe–P binary compounds are investigated systematically by first principles calculations.

Prediction of Stable Ruthenium Silicides from First-Principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties

2015 ◽  
Vol 7 (48) ◽  
pp. 26776-26782 ◽  
Author(s):  
Chuanzhao Zhang ◽  
Xiaoyu Kuang ◽  
Yuanyuan Jin ◽  
Cheng Lu ◽  
Dawei Zhou ◽  
...  
Keyword(s):  
Physical Properties ◽  
Crystal Structures ◽  
First Principles ◽  
First Principles Calculations

Understanding The Nb-Ti-A1 System: First Principles Calculations

1994 ◽  
Vol 364 ◽  
Author(s):  
Michael J. Mehl
Keyword(s):  
High Temperature ◽  
Bulk Modulus ◽  
Total Energy ◽  
Crystal Structures ◽  
Lattice Constant ◽  
Density Of States ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic Density ◽  
Cubic Phases

AbstractThe discovery of ductile cubic phases in the Nb-Ti-Al system has led to increased study of these high-temperature intermetallics. I have performed first-principles calculations for ordered crystal structures in this system, paying particular attention to the Nb7Ti7Al2 structure. Somewhat surprisingly, the electronic density of states, lattice constant, and bulk modulus are nearly independent of the ordering of these materials, even though the changes in the total energy are significant.

Pressure-induced Reconstructive Phase Transitions, Polarization with Metallicity, and Enhanced Hardness in Antiperovskite MgCNi3

2021 ◽  
Author(s):  
Yingqi Cui ◽  
Hao Cheng ◽  
Hao Tian ◽  
Chenggang Li ◽  
Yanan Tang ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Hydrostatic Pressure ◽  
Crystal Structures ◽  
First Principles ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Electrical Polarization

In general, hydrostatic pressure can suppress electrical polarization, instead of creating and/or enhancing polarization like strain engineering. Here, a combination of first-principles calculations and CALYPSO crystal structures prediction is used...

Crystal structure, defect chemistry and oxygen ion transport of the ferroelectric perovskite, Na0.5Bi0.5TiO3: insights from first-principles calculations

2015 ◽  
Vol 3 (32) ◽  
pp. 16574-16582 ◽  
Author(s):  
James A. Dawson ◽  
Hungru Chen ◽  
Isao Tanaka
Keyword(s):  
Ion Transport ◽  
First Principles ◽  
Density Functional ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Oxygen Ion ◽  
Oxygen Vacancy Formation ◽  
Primary Focus ◽  
Ferroelectric Perovskite

Density functional theory (DFT) with the Hubbard U correction is used to investigate the much debated local structure and defect chemistry of NBT, with the primary focus on oxygen vacancy formation and oxygen ion transport

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