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A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe2As2

TitleA Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe2As2
Publication TypeJournal Article
Year of Publication2018
AuthorsFrawley, KG, Bakst, I, Sypek, JT, Vijayan, S, Weinberger, CR, Canfield, PC, Aindow, M, Lee, SW
JournalJom
Volume70
Pagination1074-1080
Date Published07
Type of ArticleArticle
ISBN Number1047-4838
Accession NumberWOS:000436589000003
Keywordsaugmented-wave, basis-set, behavior, initio molecular-dynamics, Materials Science, Metallurgical Engineering, metals, method, Mineral Processing, Mineralogy, total-energy calculations
Abstract

The plastic deformation and fracture mechanisms in single-crystalline CaFe2As2 has been studied using nanoindentation and density functional theory simulations. CaFe2As2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe2As2 has an atomic-scale layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe2As2 layers.

DOI10.1007/s11837-018-2851-y
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Short TitleJom