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

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.

Authors:
 [1];  [2]
  1. Toyota Technological Institute, Japan
  2. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1606664
Alternate Identifier(s):
OSTI ID: 1602368
Grant/Contract Number:  
[AC05-00OR22725]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
[ Journal Volume: 124; Journal Issue: 8]
Country of Publication:
United States
Language:
English

Citation Formats

Lobzenko, I., and Egami, Takeshi. Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis. United States: N. p., 2020. Web. doi:10.1103/PhysRevLett.124.085503.
Lobzenko, I., & Egami, Takeshi. Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis. United States. doi:10.1103/PhysRevLett.124.085503.
Lobzenko, I., and Egami, Takeshi. Sat . "Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis". United States. doi:10.1103/PhysRevLett.124.085503.
@article{osti_1606664,
title = {Shear Softening in a Metallic Glass: First-Principles Local-Stress Analysis},
author = {Lobzenko, I. and Egami, Takeshi},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.124.085503},
journal = {Physical Review Letters},
number = [8],
volume = [124],
place = {United States},
year = {2020},
month = {2}
}

Journal Article:
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