High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB                         2                         X                         4                          (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

doi:10.1016/j.rinp.2019.102180

High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB ₂ X ₄ (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

^*Corresponding author for this work

Chongqing University of Posts and Telecommunications
Chongqing University of Arts and Science
University of Belgrade
University of Tartu
Jan Dlugosz University in Czestochowa

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

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 AB ₂ X ₄ (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.

Original language	English
Article number	102180
Journal	Results in Physics
Volume	13
DOIs	https://doi.org/10.1016/j.rinp.2019.102180
Publication status	Published - Jun 2019
Externally published	Yes

Keywords

First-principles calculations
Materials engineering
Spinel compounds
Structural, Electronic, Elastic properties

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10.1016/j.rinp.2019.102180

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Wang, Y., Chen, W. B., Liu, F. Y., Yang, D. W., Tian, Y., Ma, C. G., Dramićanin, M. D., & Brik, M. G. (2019). High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB ₂ X ₄ (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. Results in Physics, 13, Article 102180. https://doi.org/10.1016/j.rinp.2019.102180

Wang, Y. ; Chen, W. B. ; Liu, F. Y. et al. / High-throughput first-principles calculations as a powerful guiding tool for materials engineering : Case study of the AB ₂ X ₄ (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. In: Results in Physics. 2019 ; Vol. 13.

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title = "High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB 2 X 4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds",

abstract = " 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 AB 2 X 4 (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, Materials engineering, Spinel compounds, Structural, Electronic, Elastic properties",

author = "Y. Wang and Chen, \{W. B.\} and Liu, \{F. Y.\} and Yang, \{D. W.\} and Y. Tian and Ma, \{C. G.\} and Drami{\'c}anin, \{M. D.\} and Brik, \{M. G.\}",

note = "Publisher Copyright: {\textcopyright} 2019",

year = "2019",

month = jun,

doi = "10.1016/j.rinp.2019.102180",

language = "English",

volume = "13",

journal = "Results in Physics",

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Wang, Y, Chen, WB, Liu, FY, Yang, DW, Tian, Y, Ma, CG, Dramićanin, MD & Brik, MG 2019, 'High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB ₂ X ₄ (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds', Results in Physics, vol. 13, 102180. https://doi.org/10.1016/j.rinp.2019.102180

High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB ₂ X ₄ (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. / Wang, Y.; Chen, W. B.; Liu, F. Y. et al.
In: Results in Physics, Vol. 13, 102180, 06.2019.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - High-throughput first-principles calculations as a powerful guiding tool for materials engineering

T2 - Case study of the AB 2 X 4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds

AU - Wang, Y.

AU - Chen, W. B.

AU - Liu, F. Y.

AU - Yang, D. W.

AU - Tian, Y.

AU - Ma, C. G.

AU - Dramićanin, M. D.

AU - Brik, M. G.

PY - 2019/6

Y1 - 2019/6

N2 - 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 AB 2 X 4 (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.

AB - 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 AB 2 X 4 (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.

KW - First-principles calculations

KW - Materials engineering

KW - Spinel compounds

KW - Structural, Electronic, Elastic properties

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U2 - 10.1016/j.rinp.2019.102180

DO - 10.1016/j.rinp.2019.102180

M3 - Article

AN - SCOPUS:85062717476

SN - 2211-3797

VL - 13

JO - Results in Physics

JF - Results in Physics

M1 - 102180

ER -

Wang Y, Chen WB, Liu FY, Yang DW, Tian Y, Ma CG et al. High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB ₂ X ₄ (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds. Results in Physics. 2019 Jun;13:102180. doi: 10.1016/j.rinp.2019.102180

High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB 2 X 4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds