Microstructure evolution during near-Tg annealing and its effect on shear banding in model alloys

Yang, Meng-Hao; Cai, Bei; Sun, Yang; Zhang, Feng; Wang, Yi-Fan; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1103/PhysRevMaterials.3.125602

Title: Microstructure evolution during near- $T_{g}$ annealing and its effect on shear banding in model alloys

Abstract

By performing extensive molecular dynamics simulations, we investigate herein the deformation behavior in $A l_{90} S m_{10}$ and $C u_{64.5} Z r_{35.5}$ alloys after elongated isothermal annealing in the vicinity of the glass-transition temperature ( $T_{g}$ ). Different microstructural response to the annealing process was observed: $A l_{90} S m_{10}$ maintains the glassy structure with improved energetic stability, enhanced short-range order (SRO), and a more pronounced spatial network that extends beyond the first atomic shell, while $C u_{64.5} Z r_{35.5}$ forms nanocrystalline Laves $C u_{2} Zr$ phases. Shear banding occurs in both annealed systems under shear loading. For $A l_{90} S m_{10}$ , the spatial network formed by the local clusters characterizing the SRO of the system is significantly weakened but remains appreciable in the shear band. In contrast, the crystalline ordering in the $C u_{64.5} Z r_{35.5}$ is completely destroyed during shear banding. Consequently, while displaying higher yield strength, the annealed $C u_{64.5} Z r_{35.5}$ sample appears to be less ductile. By carefully examining the effect of microstructures on the structural ordering in the shear band and the consequent mechanical response, our work contributes to a better understanding of the deformation mechanism of amorphous alloys as compared with that in crystalline materials.

Authors:

^[1]; Cai, Bei ^[2];

^[1]; Zhang, Feng ^[1]; Wang, Yi-Fan ^[3]; Wang, Cai-Zhuang ^[1]; Ho, Kai-Ming ^[1]

Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Tsinghua Univ., Beijing (China)
China State Shipbuilding Corporation Limited, Beijing (China). Systems Engineering Research Inst.

Publication Date:: 2019-12-09

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1599169

Report Number(s):: IS-J-10103
Journal ID: ISSN 2475-9953; PRMHAR

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 3; Journal Issue: 12; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Yang, Meng-Hao, Cai, Bei, Sun, Yang, Zhang, Feng, Wang, Yi-Fan, Wang, Cai-Zhuang, and Ho, Kai-Ming. Microstructure evolution during near-Tg annealing and its effect on shear banding in model alloys.  United States: N. p., 2019. 
        Web.  doi:10.1103/PhysRevMaterials.3.125602.

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                    Yang, Meng-Hao, Cai, Bei, Sun, Yang, Zhang, Feng, Wang, Yi-Fan, Wang, Cai-Zhuang, & Ho, Kai-Ming. Microstructure evolution during near-Tg annealing and its effect on shear banding in model alloys.  United States.  doi:https://doi.org/10.1103/PhysRevMaterials.3.125602

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                    Yang, Meng-Hao, Cai, Bei, Sun, Yang, Zhang, Feng, Wang, Yi-Fan, Wang, Cai-Zhuang, and Ho, Kai-Ming. Mon .  
        "Microstructure evolution during near-Tg annealing and its effect on shear banding in model alloys".  United States.  doi:https://doi.org/10.1103/PhysRevMaterials.3.125602.  https://www.osti.gov/servlets/purl/1599169.

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@article{osti_1599169,

  title        = {Microstructure evolution during near-Tg annealing and its effect on shear banding in model alloys},

  author       = {Yang, Meng-Hao and Cai, Bei and Sun, Yang and Zhang, Feng and Wang, Yi-Fan and Wang, Cai-Zhuang and Ho, Kai-Ming},

  abstractNote = {By performing extensive molecular dynamics simulations, we investigate herein the deformation behavior in Al90Sm10 and Cu64.5Zr35.5 alloys after elongated isothermal annealing in the vicinity of the glass-transition temperature (Tg). Different microstructural response to the annealing process was observed: Al90Sm10 maintains the glassy structure with improved energetic stability, enhanced short-range order (SRO), and a more pronounced spatial network that extends beyond the first atomic shell, while Cu64.5Zr35.5 forms nanocrystalline Laves Cu2Zr phases. Shear banding occurs in both annealed systems under shear loading. For Al90Sm10, the spatial network formed by the local clusters characterizing the SRO of the system is significantly weakened but remains appreciable in the shear band. In contrast, the crystalline ordering in the Cu64.5Zr35.5 is completely destroyed during shear banding. Consequently, while displaying higher yield strength, the annealed Cu64.5Zr35.5 sample appears to be less ductile. By carefully examining the effect of microstructures on the structural ordering in the shear band and the consequent mechanical response, our work contributes to a better understanding of the deformation mechanism of amorphous alloys as compared with that in crystalline materials.},

  doi          = {10.1103/PhysRevMaterials.3.125602},

  journal      = {Physical Review Materials},

  number       = 12,

  volume       = 3,

  place        = {United States},

  year         = {2019},

  month        = {12}

}

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Title: Microstructure evolution during near- T g annealing and its effect on shear banding in model alloys

Abstract

Citation Formats

‘Crystal Genes’ in Metallic Liquids and Glasses journal, March 2016

Cu-Zr (Copper-Zirconium) journal, October 1990

On the role of Sm in solidification of Al-Sm metallic glasses journal, November 2016

Focus: Nucleation kinetics of shear bands in metallic glass journal, December 2016

Cooperative Shear Model for the Rheology of Glass-Forming Metallic Liquids journal, August 2006

Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid journal, May 2014

Effect of annealing on nanoindentation slips in a bulk metallic glass journal, October 2017

Coupling grain boundary motion to shear deformation journal, November 2006

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys journal, April 2009

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study journal, January 2017

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Rapid solidification and metallic glass formation – Experimental and theoretical limits journal, October 2007

Proposed correlation of structure network inherited from producing techniques and deformation behavior for Ni-Ti-Mo metallic glasses via atomistic simulations journal, July 2016

Atomic packing and short-to-medium-range order in metallic glasses journal, January 2006

A simple empirical N -body potential for transition metals journal, July 1984

Structural processes that initiate shear localization in metallic glass journal, October 2009

Diffusion in a Cu-Zr metallic glass studied by microsecond-scale molecular dynamics simulations journal, May 2015

Atomistic cluster alignment method for local order mining in liquids and glasses journal, November 2010

Structural modification through pressurized sub-T g annealing of metallic glasses journal, December 2017

Rheology and Ultrasonic Properties of Metallic Glass-Forming Liquids: A Potential Energy Landscape Perspective journal, August 2007

The thermodynamic re-assessment of the Cu–Zr system journal, December 2006

Dynamics of viscoplastic deformation in amorphous solids journal, June 1998

Interactions between non-screw lattice dislocations and coherent twin boundaries in face-centered cubic metals journal, March 2008

Local atomic arrangements and their topology in Ni–Zr and Cu–Zr glassy and crystalline alloys journal, April 2013

Metallic Glasses journal, March 1995

Beyond Finite-Size Scaling in Solidification Simulations journal, June 2006

Fractal atomic-level percolation in metallic glasses journal, September 2015

Correlation between structural relaxation and connectivity of icosahedral clusters in CuZr metallic glass-forming liquids journal, August 2013

Nucleation instability in supercooled Cu–Zr–Al glass-forming liquids journal, October 2018

Fractal analysis on the cluster network in metallic liquid and glass journal, August 2018

Distribution of Thermally Activated Plastic Events in a Flowing Glass journal, June 2009

Atomic structure of shear bands in Cu64Zr36 metallic glasses studied by molecular dynamics simulations journal, August 2015

Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy journal, March 2010

Plastic flow softening in a bulk metallic glass journal, September 2006

Embrittlement of a bulk metallic glass due to sub- annealing journal, March 2005

Implementing molecular dynamics on hybrid high performance computers – short range forces journal, April 2011

Cooling rate dependence of structural order in Al90Sm10 metallic glass journal, July 2016

Structural Relaxation Made Simple journal, October 2006

Icosahedral superclusters in Cu 64 Zr 36 metallic glass journal, October 2014

Structure-property relationships in nanoporous metallic glasses journal, March 2016

Crystal-Like Rearrangements of Icosahedra in Simulated Copper-Zirconium Metallic Glasses and their Effect on Mechanical Properties journal, October 2015

Cooling rates dependence of medium-range order development in C u 64 . 5 Z r 35 . 5 metallic glass journal, February 2015

Predicting the solid state phase diagram for glass-forming alloys of copper and zirconium journal, May 2012

Atomic level stresses journal, August 2011

First-principles calculations of structural energetics of Cu–TM (TM=Ti, Zr, Hf) intermetallics journal, June 2007

Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy journal, April 2015

Shear bands in metallic glasses journal, April 2013

Bi-crystallographic lattice structure directs grain boundary motion under shear stress journal, August 2015

An instability index of shear band for plasticity in metallic glasses journal, March 2009

Phase stability, elastic and electronic properties of Cu–Zr binary system intermetallic compounds: A first-principles study journal, March 2014

Cooling rate dependence of simulated Cu 64.5 Zr 35.5 metallic glass structure journal, July 2016

Networked interpenetrating connections of icosahedra: Effects on shear transformations in metallic glass journal, January 2011

Variation of glass transition temperature of Al90Sm10 metallic glass under pressurized cooling journal, November 2018

Power-law scaling and fractal nature of medium-range order in metallic glasses journal, December 2008

Universal Fractional Noncubic Power Law for Density of Metallic Glasses journal, May 2014

Metallic glasses journal, July 1984

Title: Microstructure evolution during near- $T_{g}$ annealing and its effect on shear banding in model alloys

‘Crystal Genes’ in Metallic Liquids and Glasses
journal, March 2016

Cu-Zr (Copper-Zirconium)
journal, October 1990

On the role of Sm in solidification of Al-Sm metallic glasses
journal, November 2016

Focus: Nucleation kinetics of shear bands in metallic glass
journal, December 2016

Cooperative Shear Model for the Rheology of Glass-Forming Metallic Liquids
journal, August 2006

Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid
journal, May 2014

Effect of annealing on nanoindentation slips in a bulk metallic glass
journal, October 2017

Coupling grain boundary motion to shear deformation
journal, November 2006

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
journal, April 2009

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study
journal, January 2017

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Rapid solidification and metallic glass formation – Experimental and theoretical limits
journal, October 2007

Proposed correlation of structure network inherited from producing techniques and deformation behavior for Ni-Ti-Mo metallic glasses via atomistic simulations
journal, July 2016

Atomic packing and short-to-medium-range order in metallic glasses
journal, January 2006

A simple empirical N -body potential for transition metals
journal, July 1984

Structural processes that initiate shear localization in metallic glass
journal, October 2009

Diffusion in a Cu-Zr metallic glass studied by microsecond-scale molecular dynamics simulations
journal, May 2015

Atomistic cluster alignment method for local order mining in liquids and glasses
journal, November 2010

Structural modification through pressurized sub-T _g annealing of metallic glasses
journal, December 2017

Rheology and Ultrasonic Properties of Metallic Glass-Forming Liquids: A Potential Energy Landscape Perspective
journal, August 2007

The thermodynamic re-assessment of the Cu–Zr system
journal, December 2006

Dynamics of viscoplastic deformation in amorphous solids
journal, June 1998

Interactions between non-screw lattice dislocations and coherent twin boundaries in face-centered cubic metals
journal, March 2008

Local atomic arrangements and their topology in Ni–Zr and Cu–Zr glassy and crystalline alloys
journal, April 2013

Metallic Glasses
journal, March 1995

Beyond Finite-Size Scaling in Solidification Simulations
journal, June 2006

Fractal atomic-level percolation in metallic glasses
journal, September 2015

Correlation between structural relaxation and connectivity of icosahedral clusters in CuZr metallic glass-forming liquids
journal, August 2013

Nucleation instability in supercooled Cu–Zr–Al glass-forming liquids
journal, October 2018

Fractal analysis on the cluster network in metallic liquid and glass
journal, August 2018

Distribution of Thermally Activated Plastic Events in a Flowing Glass
journal, June 2009

Atomic structure of shear bands in Cu64Zr36 metallic glasses studied by molecular dynamics simulations
journal, August 2015

Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy
journal, March 2010

Plastic flow softening in a bulk metallic glass
journal, September 2006

Embrittlement of a bulk metallic glass due to sub- annealing
journal, March 2005

Implementing molecular dynamics on hybrid high performance computers – short range forces
journal, April 2011

Cooling rate dependence of structural order in Al90Sm10 metallic glass
journal, July 2016

Structural Relaxation Made Simple
journal, October 2006

Icosahedral superclusters in ${Cu}_{64} {Zr}_{36}$ metallic glass
journal, October 2014

Structure-property relationships in nanoporous metallic glasses
journal, March 2016

Crystal-Like Rearrangements of Icosahedra in Simulated Copper-Zirconium Metallic Glasses and their Effect on Mechanical Properties
journal, October 2015

Cooling rates dependence of medium-range order development in $C u_{64.5} Z r_{35.5}$ metallic glass
journal, February 2015

Predicting the solid state phase diagram for glass-forming alloys of copper and zirconium
journal, May 2012

Atomic level stresses
journal, August 2011

First-principles calculations of structural energetics of Cu–TM (TM=Ti, Zr, Hf) intermetallics
journal, June 2007

Development of interatomic potentials appropriate for simulation of devitrification of Al ₉₀ Sm ₁₀ alloy
journal, April 2015

Shear bands in metallic glasses
journal, April 2013

Bi-crystallographic lattice structure directs grain boundary motion under shear stress
journal, August 2015

An instability index of shear band for plasticity in metallic glasses
journal, March 2009

Phase stability, elastic and electronic properties of Cu–Zr binary system intermetallic compounds: A first-principles study
journal, March 2014

Cooling rate dependence of simulated Cu _64.5 Zr _35.5 metallic glass structure
journal, July 2016

Networked interpenetrating connections of icosahedra: Effects on shear transformations in metallic glass
journal, January 2011

Variation of glass transition temperature of Al90Sm10 metallic glass under pressurized cooling
journal, November 2018

Power-law scaling and fractal nature of medium-range order in metallic glasses
journal, December 2008

Universal Fractional Noncubic Power Law for Density of Metallic Glasses
journal, May 2014

Metallic glasses
journal, July 1984