Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study

Zhang, Y.; Mendelev, M. I.; Wang, C. Z.; Ott, R.; Zhang, F.; Besser, M. F.; Ho, K. M.; Kramer, M. J.

doi:10.1103/PhysRevB.90.174101

Title: Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study

Journal Article · Mon Nov 03 00:00:00 EST 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.174101· OSTI ID:1225542

Zhang, Y. ^[1]; Mendelev, M. I. ^[1]; Wang, C. Z. ^[1]; Ott, R. ^[1]; Zhang, F. ^[1]; Besser, M. F. ^[1]; Ho, K. M. ^[1]; Kramer, M. J. ^[1]

Iowa State Univ., Ames, IA (United States)

Despite numerous studies on the atomic structures of Cu-Zr metallic glasses (MGs), their inherent structural ordering, e.g., medium-range order (MRO), remains difficult to describe. Specifically lacking is an understanding of how the MRO responds to deformation and the associated changes in atomic mobility. In this paper, we focus on the impact of deformation on MRO and associated effect on diffusion in a well-relaxed Cu_64.5Zr_35.5 MG by molecular dynamics simulations. The Cu-Zr MG exhibits a larger elastic limit of 0.035 and a yield stress of 3.5 GPa. The cluster alignment method was employed to characterize the icosahedral short-range order (ISRO) and Bergman-type medium-range order (BMRO) in the models upon loading and unloading. From this analysis, we find the disruption of both ISRO and BMRO occurs as the strain reaches about 0.02, well below the elastic limit. Within the elastic limit, the total fractions of ISRO or BMRO can be fully recovered upon unloading. The diffusivity increases six to eight times in regions undergoing plastic deformation, which is due to the dramatic disruption of the ISRO and BMRO. As a result, by mapping the spatial distributions of the mobile atoms, we demonstrate the increase in atomic mobility is due to the extended regions of disrupted ISRO and more importantly BMRO.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358; CHE1111500; AC02–07CH11358

OSTI ID:: 1225542

Alternate ID(s):: OSTI ID: 1181029

Report Number(s):: IS-J-8551; PRBMDO

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 17; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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