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

Journal Article · 11 May 2018 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2018.05.024 · OSTI ID:1441002

^[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)

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.

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

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1441002

Report Number(s):: IS-J--9660; PII: S1359645418303847

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: none Vol. 156; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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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

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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