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首页> 外文期刊>Russian Journal of Physical Chemistry >Structural, Elastic, and Mechanical Properties of Orthorhombic Goethite (alpha-FeOOH) under Pressure from First-Principles Calculations
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Structural, Elastic, and Mechanical Properties of Orthorhombic Goethite (alpha-FeOOH) under Pressure from First-Principles Calculations

机译：Structural, Elastic, and Mechanical Properties of Orthorhombic Goethite (alpha-FeOOH) under Pressure from First-Principles Calculations

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摘要

The structural, elastic and mechanical properties of orthorhombic goethite (alpha-FeOOH) under pressure have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory. The calculated equilibrium lattice parameters and elastic constants of orthorhombic alpha-FeOOH at zero pressure are in good agreement with the available experimental and calculational values. The lattice parameters, elastic constants and mechanical stability of orthorhombic alpha-FeOOH as a function of pressure were studied. With the increasing pressure, the lattice parameters and volume of orthorhombic alpha-FeOOH decrease and the mechanically stable of orthorhombic alpha-FeOOH with the pressure up to 20 GPa. The bulk modulus, shear modulus, Young's modules and mechanical anisotropy of orthorhombic alpha-FeOOH as function of pressure were analyzed. It is found that orthorhombic alpha-FeOOH under pressure has larger bulk modulus, better ductility and less mechanical anisotropy than orthorhombic alpha-FeOOH at 0 GPa.

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