scholarly journals Stepwise Evolution of Photocatalytic Spinel-Structured (Co,Cr,Fe,Mn,Ni)3O4 High Entropy Oxides from First-Principles Calculations to Machine Learning

Crystals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1035
Author(s):  
Chia-Chun Lin ◽  
Chia-Wei Chang ◽  
Chao-Cheng Kaun ◽  
Yen-Hsun Su
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Computing Time ◽  
First Principles Calculations ◽  
High Entropy ◽  
Lattice Constants ◽  
Fundamental Properties ◽  
Synthesis Properties ◽  
Stepwise Evolution ◽  
Formation Energies

High entropy oxides (HEOx) are novel materials, which increase the potential application in the fields of energy and catalysis. However, a series of HEOx is too novel to evaluate the synthesis properties, including formation and fundamental properties. Combining first-principles calculations with machine learning (ML) techniques, we predict the lattice constants and formation energies of spinel-structured photocatalytic HEOx, (Co,Cr,Fe,Mn,Ni)3O4, for stoichiometric and non-stoichiometric structures. The effects of site occupation by different metal cations in the spinel structure are obtained through first-principles calculations and ML predictions. Our predicted results show that the lattice constants of these spinel-structured oxides are composition-dependent and that the formation energies of those oxides containing Cr atoms are low. The computing time and computing energy can be greatly economized through the tandem approach of first-principles calculations and ML.

scholarly journals Stepwise Evolution of Photocatalytic Spinel-Structured (Co,Cr,Fe,Mn,Ni)3O4 High Entropy Oxides from First-Principles Calculations to Machine Learning

2021 ◽  
Author(s):  
Chia-Chun Lin ◽  
Chia-Wei Chang ◽  
Chao-Cheng Kaun ◽  
Yen-Hsun Su
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Computing Time ◽  
First Principles Calculations ◽  
High Entropy ◽  
Lattice Constants ◽  
Fundamental Properties ◽  
Synthesis Properties ◽  
Stepwise Evolution ◽  
Formation Energies

Abstract High entropy oxides (HEOx) are novel materials, which increase the potential application in the fields of energy and catalysis. However, a series of HEOx is too novel to evaluate the synthesis properties, including formation and fundamental properties. Combining first-principles calculations with machine learning (ML) techniques, we predict the lattice constants and formation energies of spinel-structured photocatalytic HEOx, (Co,Cr,Fe,Mn,Ni)3O4, for stoichiometric and non-stoichiometric structures. The effects of site occupation by different metal cations in the spinel structure are obtained through first-principles calculations and ML predictions. Our predicted results show that the lattice constants of these spinel-structured oxides are composition-dependent and that the formation energies of those oxides containing Cr atoms are low. The computing time and computing energy can be greatly economized through the tandem approach of first-principles calculations and ML.

Machine-Learning-Assisted First-Principles Calculations of Strained InAs1−xSbx Alloys for Curved Focal-Plane Arrays

2021 ◽  
Vol 15 (6) ◽  
Author(s):  
Alexandros Kyrtsos ◽  
John Glennon ◽  
Andreu Glasmann ◽  
Mark R. O’Masta ◽  
Binh-Minh Nguyen ◽  
...  
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Focal Plane ◽  
Focal Plane Arrays ◽  
First Principles Calculations

Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations

2005 ◽  
Vol 475-479 ◽  
pp. 3111-3114
Author(s):  
Masataka Mizuno ◽  
Hideki Araki ◽  
Yasuharu Shirai
Keyword(s):  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
Stoichiometric Composition ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Compositional Dependence ◽  
Wide Range ◽  
Formation Energies ◽  
Structure Calculations

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.

First-Principles Calculations of Titanium Dopants in Alumina

2005 ◽  
Vol 475-479 ◽  
pp. 3095-3098
Author(s):  
Katsuyuki Matsunaga ◽  
Teruyasu Mizoguchi ◽  
Atsutomo Nakamura ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Pseudopotential Calculations ◽  
Formation Energies

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.

New Pt-based Superalloy System Designed from First Principles

2008 ◽  
Vol 1128 ◽  
Author(s):  
Vsevolod I. Razumovskiy ◽  
Eyvaz I. Isaev ◽  
Andrei V. Ruban ◽  
Pavel A. Korzhavyi
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Defect Formation ◽  
Alloy System ◽  
First Principles Calculations ◽  
Phonon Spectra ◽  
Ultrahigh Temperature ◽  
New Generation ◽  
Formation Energies ◽  
Temperature Applications

AbstractPt-Sc alloys with the γ-γ′ microstructure are proposed as a basis for a new generation of Pt-based superalloys for ultrahigh-temperature applications. This alloy system was identified on the basis of first-principles calculations. Here we discuss the prospects of the Pt-Sc alloy system on the basis of calculated elastic properties, phonon spectra, and defect formation energies.

Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations

2017 ◽  
Vol 25 (7) ◽  
pp. 075003 ◽  
Author(s):  
Tomoyuki Tamura ◽  
Masayuki Karasuyama ◽  
Ryo Kobayashi ◽  
Ryuichi Arakawa ◽  
Yoshinori Shiihara ◽  
...  
Keyword(s):  
Machine Learning ◽  
Grain Boundaries ◽  
First Principles ◽  
Local Energy ◽  
First Principles Calculations

Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations

2021 ◽  
pp. 117582
Author(s):  
Shu-Ming Chen ◽  
Ze-Jun Ma ◽  
Shi Qiu ◽  
Lian-Ji Zhang ◽  
Shang-Zhou Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
High Entropy Alloy ◽  
Phase Decomposition ◽  
First Principles Calculations ◽  
High Entropy
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