Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε-Al60Sm11 Phase during Devitrification of Al-10.2 at.% Sm Glasses

Yang, Lin; Zhang, Feng; Meng, Fan -Qiang; Zhou, Lin; Sun, Yang; Zhao, Xin; Ye, Zhuo; Kramer, Matthew J.; Wang, Cai -Zhuang; Ho, Kai -Ming

doi:10.1016/j.actamat.2018.05.024

Title: Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable $ε$ -Al₆₀Sm₁₁ Phase during Devitrification of Al-10.2 at.% Sm Glasses

Abstract

A metastable ε-Al₆₀Sm₁₁ phase appears during the initial devitrification of as-quenched Al-10.2 at.% Sm glasses. The ε phase is nonstoichiometric in nature since Al occupation is observed on the 16f Sm lattice sites. Scanning transmission electron microscopic images reveal profound spatial correlation of Sm content on these sites, which cannot be explained by the “average crystal” description from Rietveld analysis of diffraction data. Thermodynamically favorable configurations, established by Monte Carlo (MC) simulations based on a cluster-expansion model, also give qualitatively different correlation functions from experimental observations. On the other hand, molecular dynamics simulations of the growth of ε-Al₆₀Sm₁₁ in undercooled liquid show that when the diffusion range of Sm is limited to ~4 Å, the correlation function of the as-grown crystal structure agrees well with that of the scanning transmission electronic microscopy (STEM) images. Furthermore, our results show that kinetic effects, especially the limited diffusivity of Sm atoms plays the fundamental role in determining the nonstoichiometric site occupancies of the ε-Al₆₀Sm₁₁ phase during the crystallization process.

Authors:

^[1]; Zhang, Feng ^[2];

^[2]; Zhou, Lin ^[2];

^[2]; Zhao, Xin ^[2]; Ye, Zhuo ^[2]; Kramer, Matthew J. ^[2]; Wang, Cai -Zhuang ^[2]; Ho, Kai -Ming ^[1]

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

Publication Date:: Sat May 12 00:00:00 EDT 2018

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1441002

Alternate Identifier(s):: OSTI ID: 1496402

Report Number(s):: IS-J-9660
Journal ID: ISSN 1359-6454; PII: S1359645418303847

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 156; Journal Issue: none; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; nonstoichiometric compound; cluster expansion; Monte Carlo simulation; molecular dynamics simulation

Citation Formats


                    Yang, Lin, Zhang, Feng, Meng, Fan -Qiang, Zhou, Lin, Sun, Yang, Zhao, Xin, Ye, Zhuo, Kramer, Matthew J., Wang, Cai -Zhuang, and Ho, Kai -Ming. Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε-Al60Sm11 Phase during Devitrification of Al-10.2 at.% Sm Glasses.  United States: N. p., 2018. 
Web.  doi:10.1016/j.actamat.2018.05.024.

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                    Yang, Lin, Zhang, Feng, Meng, Fan -Qiang, Zhou, Lin, Sun, Yang, Zhao, Xin, Ye, Zhuo, Kramer, Matthew J., Wang, Cai -Zhuang, & Ho, Kai -Ming. Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε-Al60Sm11 Phase during Devitrification of Al-10.2 at.% Sm Glasses.  United States.  https://doi.org/10.1016/j.actamat.2018.05.024

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                    Yang, Lin, Zhang, Feng, Meng, Fan -Qiang, Zhou, Lin, Sun, Yang, Zhao, Xin, Ye, Zhuo, Kramer, Matthew J., Wang, Cai -Zhuang, and Ho, Kai -Ming. Sat .  
"Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε-Al60Sm11 Phase during Devitrification of Al-10.2 at.% Sm Glasses".  United States.  https://doi.org/10.1016/j.actamat.2018.05.024.  https://www.osti.gov/servlets/purl/1441002.

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@article{osti_1441002,

  title        = {Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε-Al60Sm11 Phase during Devitrification of Al-10.2 at.% Sm Glasses},

  author       = {Yang, Lin and Zhang, Feng and Meng, Fan -Qiang and Zhou, Lin and Sun, Yang and Zhao, Xin and Ye, Zhuo and Kramer, Matthew J. and Wang, Cai -Zhuang and Ho, Kai -Ming},

  abstractNote = {A metastable ε-Al60Sm11 phase appears during the initial devitrification of as-quenched Al-10.2 at.% Sm glasses. The ε phase is nonstoichiometric in nature since Al occupation is observed on the 16f Sm lattice sites. Scanning transmission electron microscopic images reveal profound spatial correlation of Sm content on these sites, which cannot be explained by the “average crystal” description from Rietveld analysis of diffraction data. Thermodynamically favorable configurations, established by Monte Carlo (MC) simulations based on a cluster-expansion model, also give qualitatively different correlation functions from experimental observations. On the other hand, molecular dynamics simulations of the growth of ε-Al60Sm11 in undercooled liquid show that when the diffusion range of Sm is limited to ~4 Å, the correlation function of the as-grown crystal structure agrees well with that of the scanning transmission electronic microscopy (STEM) images. Furthermore, our results show that kinetic effects, especially the limited diffusivity of Sm atoms plays the fundamental role in determining the nonstoichiometric site occupancies of the ε-Al60Sm11 phase during the crystallization process.},

  doi          = {10.1016/j.actamat.2018.05.024},

  journal      = {Acta Materialia},

  number       = none,

  volume       = 156,

  place        = {United States},

  year         = {Sat May 12 00:00:00 EDT 2018},

  month        = {Sat May 12 00:00:00 EDT 2018}

}

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Works referencing / citing this record:

Predicting Complex Relaxation Processes in Metallic Glass
journal, September 2019

Sun, Yang; Peng, Si-Xu; Yang, Qun
Physical Review Letters, Vol. 123, Issue 10
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Title: Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε -Al60Sm11 Phase during Devitrification of Al-10.2 at.% Sm Glasses

Abstract

Citation Formats

Amorphous, nanoquasicrystalline and nanocrystalline alloys in Al-based systems journal, December 1998

Eutectic-to-metallic glass transition in the Al–Sm system journal, October 2011

Atomic-level structure and structure–property relationship in metallic glasses journal, May 2011

Al-based amorphous alloys: Glass-forming ability, crystallization behavior and effects of minor alloying additions journal, June 2017

Crystallization behaviour of AlSm amorphous alloys journal, May 1994

Phase selection in Al–TM–RE alloys: nanocrystalline Al versus intermetallics journal, May 2001

Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co 2 ZnO 4 and Rh 2 ZnO 4 journal, August 2011

The Monte Carlo Method journal, September 1949

Cluster Approach to Order-Disorder Transformations in Alloys book, January 1994

Generalized cluster description of multicomponent systems journal, November 1984

GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model journal, March 2004

First-principles phonon calculations of thermal expansion in Ti 3 SiC 2 , Ti 3 AlC 2 , and Ti 3 GeC 2 journal, May 2010

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

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

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

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

Predicting Complex Relaxation Processes in Metallic Glass journal, September 2019

Title: Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable $ε$ -Al₆₀Sm₁₁ Phase during Devitrification of Al-10.2 at.% Sm Glasses

Amorphous, nanoquasicrystalline and nanocrystalline alloys in Al-based systems
journal, December 1998

Eutectic-to-metallic glass transition in the Al–Sm system
journal, October 2011

Atomic-level structure and structure–property relationship in metallic glasses
journal, May 2011

Al-based amorphous alloys: Glass-forming ability, crystallization behavior and effects of minor alloying additions
journal, June 2017

Crystallization behaviour of AlSm amorphous alloys
journal, May 1994

Phase selection in Al–TM–RE alloys: nanocrystalline Al versus intermetallics
journal, May 2001

Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co $_{2}$ ZnO $_{4}$ and Rh $_{2}$ ZnO $_{4}$
journal, August 2011

The Monte Carlo Method
journal, September 1949

Cluster Approach to Order-Disorder Transformations in Alloys
book, January 1994

Generalized cluster description of multicomponent systems
journal, November 1984

GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
journal, March 2004

First-principles phonon calculations of thermal expansion in ${Ti}_{3} {SiC}_{2}$ , ${Ti}_{3} {AlC}_{2}$ , and ${Ti}_{3} {GeC}_{2}$
journal, May 2010

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

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

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

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

Predicting Complex Relaxation Processes in Metallic Glass
journal, September 2019