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First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr₂(WO₄)(PO₄)₂.

ABSTRACT: The negative thermal expansion (NTE) material Zr₂(WO₄)(PO₄)₂ has been investigated for the first time within the framework of the density functional perturbation theory (DFPT). The structural, mechanical, and thermodynamic properties of this material have been predicted using the Perdew, Burke and Ernzerhof for solid (PBEsol) exchange-correlation functional, which showed superior accuracy over standard functionals in previous computational studies of the NTE material α-ZrW₂O₈. The bulk modulus calculated for Zr₂(WO₄)(PO₄)₂ using the Vinet equation of state at room temperature is K ₀ = 63.6 GPa, which is in close agreement with the experimental estimate of 61.3(8)

SUBMITTER: Weck PF

PROVIDER: S-EPMC6644104 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature

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First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr₂(WO₄)(PO₄)₂.

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First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2.

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First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr₂(WO₄)(PO₄)₂.