Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis

I. Lobzenko, Y. Shiihara, T. Iwashita, and T. Egami
Phys. Rev. Lett. 124, 085503 – Published 27 February 2020
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Abstract

Metallic glasses deform elastically under stress. However, the atomic-level origin of elastic properties of metallic glasses remain unclear. In this Letter using ab initio molecular dynamics simulations of the Cu50Zr50 metallic glass under shear strain, we show that the heterogeneous stress relaxation results in the increased charge transfer from Zr to Cu atoms, enhancing the softening of the shear modulus. Changes in compositional short-range order and atomic position shifts due to the nonaffine deformation are discussed. It is shown that the Zr subsystem exhibits a stiff behavior, whereas the displacements of Cu atoms from their initial positions, induced by the strain, provide the stress drop and softening.

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  • Received 23 August 2019
  • Accepted 28 January 2020

DOI:https://doi.org/10.1103/PhysRevLett.124.085503

© 2020 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalCondensed Matter, Materials & Applied Physics

Authors & Affiliations

I. Lobzenko* and Y. Shiihara

  • Toyota Technological Institute, Hisakata, Tempaku-ku, Nagoya 468-8511, Japan

T. Iwashita

  • Department of Integrated Science and Technology, Oita University, Oita 870-1192, Japan

T. Egami

  • University of Tennessee, Knoxville, Tennessee 37996, USA and Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

  • *Corresponding author. ivan.lobzenko@gmail.com

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Issue

Vol. 124, Iss. 8 — 28 February 2020

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