Non-Equal Contributions of Different Elements and Atomic Bonds to the Strength and Deformability of a Multicomponent Metallic Glass Zr47Cu46Al7

Autor: Donghua Xu, Olivia Gordon, Muyang Ye, Lei Chen, Tittaya Thaiyanurak, Zhengming Wang
Jazyk: angličtina
Rok vydání: 2024
Předmět:
Zdroj: Molecules, Vol 29, Iss 21, p 5005 (2024)
Druh dokumentu: article
ISSN: 29215005
1420-3049
DOI: 10.3390/molecules29215005
Popis: Multicomponent metallic glasses (MGs) are a fascinating class of advanced alloys known for their exceptional properties such as limit-approaching strength, high hardness and corrosion resistance, and near-net-shape castability. One important question regarding these materials that remains unanswered is how the different elements and atomic bonds within them control their strength and deformability. Here, we present a detailed visual and statistical analysis of the behaviors of various elements and atomic bonds in the Zr47Cu46Al7 (at%) MG during a uniaxial tensile test (in the z-direction) simulated using molecular dynamics. Specifically, we investigate the identities of atoms undergoing significant shear strain, and the averaged bond lengths, projected z-lengths, and z-angles (angles with respect to the z-direction) of all the atomic bonds as functions of increasing strain. We show that, prior to yielding, the Zr element and the intermediate (Zr-Zr, Cu-Al) and stronger (Zr-Al, Zr-Cu) bonds dominate the elastic deformation and strength, while the Cu and Al elements and the weaker Al-Al and Cu-Cu bonds contribute more to the highly localized shear transformation. The significant reconstruction, as signified by the cessation of bond-length increment and bond-angle decrement, of the intermediate and the stronger bonds triggers yielding of the material. After yielding, all the elements and bonds participate in the plastic deformation while the stronger bonds contribute more to the residual strength and the ultimate (fracture) strain. The results provide new insights into the atomic mechanisms underlying the mechanical behavior of multicomponent MGs, and may assist in the future design of MG compositions towards better combination of strength and deformability.
Databáze: Directory of Open Access Journals
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