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Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculations

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Abstract

Context

Based on the first-principles calculations, this paper investigates the structural, elastic, electronic, and optical properties of albite and kaolinite, respectively. It is determined that both of them show structural stability, mechanical stability, and brittleness by calculating formation enthalpy, phonon dispersion, elastic, and mechanically relevant properties. Both materials are insulators with an indirect bandgap. By calculating the TDOS and PDOS, the main characteristics of the electronic structure of NaAlSi3O8 come from O-2p and Si-3p states, O-2p, and Al-3p states hybridization, similar to Al4[Si4O10](OH)8. The covalence of Si–O bonds in NaAlSi3O8 is greater than Al–O bonds, and the covalent property sequence of Si–O bands in NaAlSi3O8 is Si2-O3 > Si1-O4 > Si2-O2 > Si1-O8 > Si1-O6 > Si3-O2 > Si3-O4. The optical anisotropy of NaAlSi3O8 and Al4[Si4O10](OH)8 is analyzed.

Methods

First-principles density functional theory (DFT) calculation was carried out by the CASTEP computer program. The GGA-PW91 exchange–correlation was used. The energy convergence tolerance, the maximum force, and the maximum displacement were set in the calculation.

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Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request and available within the article.

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Funding

This work was supported by the Sichuan Science and Technology Development Project (Grant No. 2021ZYD0027) and the Original Scientific Research Instrument and Equipment Development Project of Southwest Jiaotong University (Grant No. XJ2021KJZK055).

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Authors and Affiliations

  1. Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People’s Republic of China

    Ya-Le Tao, Juan Gao & Qi-Jun Liu

  2. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Zheng-Tang Liu

Authors
  1. Ya-Le Tao
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  2. Juan Gao
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  3. Qi-Jun Liu
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  4. Zheng-Tang Liu
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Contributions

Ya-Le Tao: data curation, formal analysis, investigation, methodology, writing—original draft; Juan Gao: formal analysis, investigation, writing—review and editing; Qi-Jun Liu: conceptualization, investigation, methodology, project administration, supervision, writing—review and editing; Zheng-Tang Liu: methodology, software; all authors read and approved the final manuscript.

Corresponding authors

Correspondence to Juan Gao or Qi-Jun Liu.

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Not applicable for both human and/or animal studies, we allow the journal to review all the data, and we confirm the validity of results. There is none of the financial relationships. This work was not published previously and it is not submitted to more than one journal. It is also not split up into several parts to submit. No data have been fabricated or manipulated.

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Tao, YL., Gao, J., Liu, QJ. et al. Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculations. J Mol Model 29, 111 (2023). https://doi.org/10.1007/s00894-023-05508-5

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