High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds

High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds

Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the exper...

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Main Authors: Y. Wang, W.-B. Chen, F.-Y. Liu, D.-W. Yang, Y. Tian, C.-G. Ma, M.D. Dramićanin, M.G. Brik
Format: Article
Language:English
Published: Elsevier 2019-06-01
Series:Results in Physics
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379719305327
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spelling doaj-4249fabb8deb4164b6b5cc511ea27b8a2020-11-25T00:56:11ZengElsevierResults in Physics2211-37972019-06-0113High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compoundsY. Wang0W.-B. Chen1F.-Y. Liu2D.-W. Yang3Y. Tian4C.-G. Ma5M.D. Dramićanin6M.G. Brik7College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of ChinaEngineering Research Center of New Energy Storage Devices and Applications, Chongqing University of Arts and Sciences, Chongqing 402160, People’s Republic of ChinaCollege of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of ChinaCollege of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of ChinaCollege of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of ChinaCollege of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China; Corresponding authors at: College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China (C.-G. Ma); Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411, Estonia (M.G. Brik).College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China; University of Belgrade, Faculty of Physics, Studentski trg 12–16, Belgrade 11000, Serbia; University of Belgrade, Vinča Institute of Nuclear Sciences, P.O. Box 522, Belgrade 11001, SerbiaCollege of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China; Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411, Estonia; Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa, Poland; Corresponding authors at: College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China (C.-G. Ma); Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411, Estonia (M.G. Brik).Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB2X4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. Keywords: First-principles calculations, Spinel compounds, Structural, Electronic, Elastic properties, Materials engineeringhttp://www.sciencedirect.com/science/article/pii/S2211379719305327
collection DOAJ
language English
format Article
sources DOAJ
author Y. Wang
W.-B. Chen
F.-Y. Liu
D.-W. Yang
Y. Tian
C.-G. Ma
M.D. Dramićanin
M.G. Brik
spellingShingle Y. Wang
W.-B. Chen
F.-Y. Liu
D.-W. Yang
Y. Tian
C.-G. Ma
M.D. Dramićanin
M.G. Brik
High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
Results in Physics
author_facet Y. Wang
W.-B. Chen
F.-Y. Liu
D.-W. Yang
Y. Tian
C.-G. Ma
M.D. Dramićanin
M.G. Brik
author_sort Y. Wang
title High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
title_short High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
title_full High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
title_fullStr High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
title_full_unstemmed High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds
title_sort high-throughput first-principles calculations as a powerful guiding tool for materials engineering: case study of the ab2x4 (a = be, mg, ca, sr, ba; b = al, ga, in; x = o, s) spinel compounds
publisher Elsevier
series Results in Physics
issn 2211-3797
publishDate 2019-06-01
description Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB2X4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. Keywords: First-principles calculations, Spinel compounds, Structural, Electronic, Elastic properties, Materials engineering
url http://www.sciencedirect.com/science/article/pii/S2211379719305327
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