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Effect of hydrostatic pressure on the mechanical, thermodynamic, and optical properties of orthorhombic WAlB

机译：Effect of hydrostatic pressure on the mechanical, thermodynamic, and optical properties of orthorhombic WAlB

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摘要

To better explain the effect of pressure on the physicochemical properties of orthorhombic WAlB, the mechanical, anisotropy of sound velocity, and optical properties are discussed using density functional theory. From the analysis of compressibility, the c-axis shrinkage is slightly lower than that of the a- or b-axis under hydrostatic pressure. WAlB is mechanically stable under pressures of up to 30 GPa, and the elastic constants and moduli increase with increasing pressure. The surface constructions and planar contours of the bulk and Young's moduli show that the Young's modulus has a more obvious direction dependence than the bulk modulus. The Debye temperature and sound velocity along different propagation directions increase with increasing pressure. The optical properties reveal that the largest absorption coefficient and the area where light cannot propagate increase with increasing pressure. The results of this study can be helpful for accelerating the development of future engineering applications.

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