Ab initio Insight Into the Structure and Properties of Zr–Si System

Abstract

A first-principles investigation on the electronic structure, mechanical, and thermal properties of Zr-Si compounds has been investigated to prompt the development of new materials. The influence of Si content on mechanical and thermal properties is clarified. All the Zr-Si compounds are strikingly incompressible under uniaxial stress along x, y, and z axes. β-ZrSi possesses the strongest resistance to shape change and uniaxial tensions. α-ZrSi presents better performance of the resistance to volume change. The bulk modulus first increases and then decreases with the increase of the Si concentration. All the compounds exhibit brittle behavior. These zirconium silicides have relatively low bulk and shear modulus, but the shear anisotropy is strongly dependent on diverse directions. Debye temperature increases linearly with the increase of Si content. ZrSi 2 shows the best capacity of thermal conductivity. The minimum thermal conductivity in all the crystallographic directions is progressively increased with the increase of Si content except for β-ZrSi in the [010] direction.

Fracture Toughness of Free-Standing ZrSix Thin Films Measured Using Crack-on-a-Chip Method

“…in a separate experiment using bulge text method. Assuming the value of Poisson ratio v = 0.2 [25], the value of Young's modulus was determined to be E = 180GPa. Internal stress σ 0 was determined for individual samples from the magnitude of buckles, which, as discussed in section III C, is uniquely defined by the σ 0 (1−v) ratio.…”

Study on ZrSi2 as a Candidate Material for Extreme Ultraviolet Pellicles

“…Membranes 2023, 13, 731 2 of 10 Zr-Si intermetallic compounds are anticipated to exhibit higher EUV transmittance and lower EUV reflectivity than other materials at a wavelength of 13.5 nm because of their low extinction coefficient (k) and a refractive index (n) close to 1 [10,11]. Since zirconium disilicide (ZrSi 2 ) is used as a spectral purity filter inside the EUV scanner, it is expected to have superior thermomechanical durability [11][12][13][14]. Moreover, ZrSi 2 has a high Young's modulus and high compressive yield strength at high temperatures [15].…”