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

Y. Wang; W.-B. Chen; F.-Y. Liu; D.-W. Yang; Y. Tian; C.-G. Ma; M.D. Dramićanin; M.G. Brik

Results in Physics (Jun 2019)

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

Y. Wang,
W.-B. Chen,
F.-Y. Liu,
D.-W. Yang,
Y. Tian,
C.-G. Ma,
M.D. Dramićanin,
M.G. Brik

Affiliations

Y. Wang: College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China
W.-B. Chen: Engineering Research Center of New Energy Storage Devices and Applications, Chongqing University of Arts and Sciences, Chongqing 402160, People’s Republic of China
F.-Y. Liu: College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China
D.-W. Yang: College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China
Y. Tian: College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China
C.-G. Ma: College 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).
M.D. Dramićanin: 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, Serbia
M.G. Brik: College 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).

Journal volume & issue: Vol. 13

Abstract

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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

Published in Results in Physics

ISSN: 2211-3797 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics
Website: http://www.journals.elsevier.com/results-in-physics/

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