Unveiling the role of atomic defects on the electronic, mechanical and elemental diffusion properties in CuS. (February 2021)

• Record Type: Journal Article
• Authors: Thomas, Siby; Hildreth, Owen; Zaeem, Mohsen Asle
• Is Part Of: Scripta materialia. Number 192(2021)
• Page Start: 94
• Page End: 99
• Publication Date: 2021-02
• Subjects: CuS -- Atomic defects -- Diffusion coefficients -- DFT calculations; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2020.10.012
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: Effects of atomic defects on electronic properties, mechanical stability, and elemental diffusivity in CuS (or covellite) were investigated by first-principles calculations. The metallic CuS shows higher structural and mechanical stabilities compared to Cux S phases. Strong covalent bonds in pristine CuS restrict the self-diffusion of Cu and S atoms; however, different band orientations in presence of atomic vacancies result in a high degree of self-diffusion. Specially, sulfur vacancies play a prominent role in increasing the diffusion of both Cu and S. Calculated self-diffusion coefficients between 100 °C and 150 °C are of the order of 10 −6 cm 2 /s, comparable to experiments. Graphical Abstract: Image, graphical abstract