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

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

Journal Article · Sat May 12 00:00:00 EDT 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.

View Accepted Manuscript (DOE)

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

Alternate ID(s):: OSTI ID: 1496402

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

References (16)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Generalized cluster description of multicomponent systems Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2 https://doi.org/10.1016/0378-4371(84)90096-7	journal	November 1984
Crystallization behaviour of AlSm amorphous alloys Battezzati, L.; Baricco, M.; Schumacher, P. Materials Science and Engineering: A, Vol. 179-180 https://doi.org/10.1016/0921-5093(94)90275-5	journal	May 1994
Amorphous, nanoquasicrystalline and nanocrystalline alloys in Al-based systems Inoue, Akihisa Progress in Materials Science, Vol. 43, Issue 5 https://doi.org/10.1016/S0079-6425(98)00005-X	journal	December 1998
Cluster Approach to Order-Disorder Transformations in Alloys Fontaine, D. De Solid State Physics, p. 33-176 https://doi.org/10.1016/S0081-1947(08)60639-6	book	January 1994
Phase selection in Al–TM–RE alloys: nanocrystalline Al versus intermetallics Rizzi, P.; Baricco, M.; Borace, S. Materials Science and Engineering: A, Vol. 304-306 https://doi.org/10.1016/S0921-5093(00)01537-9	journal	May 2001
Eutectic-to-metallic glass transition in the Al–Sm system Wang, N.; Kalay, Y. E.; Trivedi, R. Acta Materialia, Vol. 59, Issue 17 https://doi.org/10.1016/j.actamat.2011.07.015	journal	October 2011
GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model Blanco, M. A.; Francisco, E.; Luaña, V. Computer Physics Communications, Vol. 158, Issue 1 https://doi.org/10.1016/j.comphy.2003.12.001	journal	March 2004
Implementing molecular dynamics on hybrid high performance computers – short range forces Brown, W. Michael; Wang, Peng; Plimpton, Steven J. Computer Physics Communications, Vol. 182, Issue 4 https://doi.org/10.1016/j.cpc.2010.12.021	journal	April 2011
Al-based amorphous alloys: Glass-forming ability, crystallization behavior and effects of minor alloying additions Shen, Y.; Perepezko, J. H. Journal of Alloys and Compounds, Vol. 707 https://doi.org/10.1016/j.jallcom.2016.11.079	journal	June 2017
Atomic-level structure and structure–property relationship in metallic glasses Cheng, Y. Q.; Ma, E. Progress in Materials Science, Vol. 56, Issue 4 https://doi.org/10.1016/j.pmatsci.2010.12.002	journal	May 2011
A simple empirical N -body potential for transition metals Finnis, M. W.; Sinclair, J. E. Philosophical Magazine A, Vol. 50, Issue 1 https://doi.org/10.1080/01418618408244210	journal	July 1984
The Monte Carlo Method Metropolis, Nicholas; Ulam, S. Journal of the American Statistical Association, Vol. 44, Issue 247 https://doi.org/10.1080/01621459.1949.10483310	journal	September 1949
Development of interatomic potentials appropriate for simulation of devitrification of Al ₉₀ Sm ₁₀ alloy Mendelev, M. I.; Zhang, F.; Ye, Z. Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 4 https://doi.org/10.1088/0965-0393/23/4/045013	journal	April 2015
First-principles phonon calculations of thermal expansion in Ti 3 SiC 2 , Ti 3 AlC 2 , and Ti 3 GeC 2 Togo, Atsushi; Chaput, Laurent; Tanaka, Isao Physical Review B, Vol. 81, Issue 17 https://doi.org/10.1103/PhysRevB.81.174301	journal	May 2010
Asymmetric cation nonstoichiometry in spinels: Site occupancy in Co 2 ZnO 4 and Rh 2 ZnO 4 Paudel, Tula R.; Lany, Stephan; d’Avezac, Mayeul Physical Review B, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevB.84.064109	journal	August 2011

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