skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structural hierarchy as a key to complex phase selection in Al-Sm

Abstract

Investigating the unknown structure of the complex cubic phase, previously observed to crystallize from melt-spun amorphous Al–10 at.% Sm alloy, we determine the structure in full site-occupancy detail, highlighting several critical structural features that govern the far-from-equilibrium phase selection pathway. Using an efficient genetic algorithm combining molecular dynamics, density functional theory, and x-ray diffraction, the structure is clearly identified as body-centered cubic Im¯3m (No. 229) with ~140 atoms per cubic unit cell and a lattice parameter of 1.4 nm. The complex structure is further refined to elucidate the detailed site occupancy, revealing full Sm occupancy on 6b sites and split Sm/Al occupancy on 16f sites. Based on the refined site occupancy associated with the experimentally observed phase, we term this phase ε–Al 60Sm 11(bcc), corresponding to the limiting situation when all 16f sites are occupied by Sm. However, it should be recognized that the range of solubility enabled by split occupancy at Sm sites is an important feature in phase selection under experimental conditions, permitting an avenue for transition with little or no chemical partitioning. Our analysis shows that the ε–Al 60Sm 11(bcc) exhibits a “3-6-6-1” first-shell packing around Sm centers on 16f sites, the same dominant motif exhibited bymore » the undercooled liquid. Here, the coincident motif supports the notion that liquid/glass ordering at high undercooling may give rise to topological invariants between the noncrystalline and crystalline states that provide kinetic pathways to metastable phases that are not accessible during near-equilibrium processing.« less

Authors:
 [1];  [1];  [2];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [3];  [1];  [1];  [4];  [5]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)
  3. Univ. of Science and Technology of China, Anhui (China)
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1408051
Alternate Identifier(s):
OSTI ID: 1399170
Report Number(s):
IS-J-9483
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1703161
Grant/Contract Number:  
AC02-07CH11358; AC02-06CH11357; 201406340015; 11574289
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 5; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ye, Z., Zhang, F., Sun, Y., Nguyen, M. C., Zhou, S. H., Zhou, L., Meng, F., Ott, Ryan T., Park, E., Besser, Matthew F., Kramer, Matthew J., Ding, Z. J., Mendelev, M. I., Wang, C. Z., Napolitano, Ralph E., and Ho, Kai -Ming. Structural hierarchy as a key to complex phase selection in Al-Sm. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.055601.
Ye, Z., Zhang, F., Sun, Y., Nguyen, M. C., Zhou, S. H., Zhou, L., Meng, F., Ott, Ryan T., Park, E., Besser, Matthew F., Kramer, Matthew J., Ding, Z. J., Mendelev, M. I., Wang, C. Z., Napolitano, Ralph E., & Ho, Kai -Ming. Structural hierarchy as a key to complex phase selection in Al-Sm. United States. doi:10.1103/PhysRevMaterials.1.055601.
Ye, Z., Zhang, F., Sun, Y., Nguyen, M. C., Zhou, S. H., Zhou, L., Meng, F., Ott, Ryan T., Park, E., Besser, Matthew F., Kramer, Matthew J., Ding, Z. J., Mendelev, M. I., Wang, C. Z., Napolitano, Ralph E., and Ho, Kai -Ming. Thu . "Structural hierarchy as a key to complex phase selection in Al-Sm". United States. doi:10.1103/PhysRevMaterials.1.055601. https://www.osti.gov/servlets/purl/1408051.
@article{osti_1408051,
title = {Structural hierarchy as a key to complex phase selection in Al-Sm},
author = {Ye, Z. and Zhang, F. and Sun, Y. and Nguyen, M. C. and Zhou, S. H. and Zhou, L. and Meng, F. and Ott, Ryan T. and Park, E. and Besser, Matthew F. and Kramer, Matthew J. and Ding, Z. J. and Mendelev, M. I. and Wang, C. Z. and Napolitano, Ralph E. and Ho, Kai -Ming},
abstractNote = {Investigating the unknown structure of the complex cubic phase, previously observed to crystallize from melt-spun amorphous Al–10 at.% Sm alloy, we determine the structure in full site-occupancy detail, highlighting several critical structural features that govern the far-from-equilibrium phase selection pathway. Using an efficient genetic algorithm combining molecular dynamics, density functional theory, and x-ray diffraction, the structure is clearly identified as body-centered cubic Im¯3m (No. 229) with ~140 atoms per cubic unit cell and a lattice parameter of 1.4 nm. The complex structure is further refined to elucidate the detailed site occupancy, revealing full Sm occupancy on 6b sites and split Sm/Al occupancy on 16f sites. Based on the refined site occupancy associated with the experimentally observed phase, we term this phase ε–Al60Sm11(bcc), corresponding to the limiting situation when all 16f sites are occupied by Sm. However, it should be recognized that the range of solubility enabled by split occupancy at Sm sites is an important feature in phase selection under experimental conditions, permitting an avenue for transition with little or no chemical partitioning. Our analysis shows that the ε–Al60Sm11(bcc) exhibits a “3-6-6-1” first-shell packing around Sm centers on 16f sites, the same dominant motif exhibited by the undercooled liquid. Here, the coincident motif supports the notion that liquid/glass ordering at high undercooling may give rise to topological invariants between the noncrystalline and crystalline states that provide kinetic pathways to metastable phases that are not accessible during near-equilibrium processing.},
doi = {10.1103/PhysRevMaterials.1.055601},
journal = {Physical Review Materials},
number = 5,
volume = 1,
place = {United States},
year = {2017},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

  • Sun, Yang; Zhang, Feng; Ye, Zhuo
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep23734

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

In situ x-ray studies of rapid crystallization of amorphous NiZr 2
journal, April 1992


Anomalously slow crystal growth of the glass-forming alloy CuZr
journal, April 2013

  • Tang, Chunguang; Harrowell, Peter
  • Nature Materials, Vol. 12, Issue 6
  • DOI: 10.1038/nmat3631

Recent progress in bulk glassy, nanoquasicrystalline and nanocrystalline alloys
journal, July 2004


Crystallization behavior of Al100 − xSmx (x = 8–14 at%) amorphous alloys
journal, June 1995


Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


XAFS study of amorphous Al–RE alloys
journal, March 2006


EXPGUI , a graphical user interface for GSAS
journal, April 2001


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


Synthesis and characterization of a novel Y-Fe phase via kinetic neutron diffraction
journal, May 2001

  • Kilcoyne, Susan H.; Manuel, Pascal; Ritter, Clemens
  • Journal of Physics: Condensed Matter, Vol. 13, Issue 22
  • DOI: 10.1088/0953-8984/13/22/317

Effect of rare-earth atomic radius on the devitrification of Al 88 RE 8 Ni 4 amorphous alloys
journal, May 2000


Composition-dependent stability of the medium-range order responsible for metallic glass formation
journal, December 2014


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


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


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


New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu 2 Te and Cu 2 Se
journal, October 2013


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


Grain boundary segregation engineering in metallic alloys: A pathway to the design of interfaces
journal, August 2014

  • Raabe, D.; Herbig, M.; Sandlöbes, S.
  • Current Opinion in Solid State and Materials Science, Vol. 18, Issue 4
  • DOI: 10.1016/j.cossms.2014.06.002

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

  • Mendelev, M. I.; Zhang, F.; Ye, Z.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 4
  • DOI: 10.1088/0965-0393/23/4/045013

Discovery of a meta-stable Al–Sm phase with unknown stoichiometry using a genetic algorithm
journal, June 2014


Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe–SrTe
journal, July 2016

  • Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12167

New Amorphous Al-Ln (Ln=Pr, Nd, Sm or Gd) Alloys Prepared by Melt Spinning
journal, September 1988

  • Inoue, Akihisa; Ohtera, Katsumasa; Tao, Zhang
  • Japanese Journal of Applied Physics, Vol. 27, Issue Part 2, No. 9
  • DOI: 10.1143/JJAP.27.L1583

Discovery of a metastable Al20Sm4 phase
journal, March 2015

  • Ye, Z.; Zhang, F.; Sun, Y.
  • Applied Physics Letters, Vol. 106, Issue 10
  • DOI: 10.1063/1.4914399

Local structure in marginal glass forming Al–Sm alloy
journal, August 2010


In situ diffraction studies of the phase selection in undercooled Ti–Fe–Si–O melts
journal, January 2006


A profile refinement method for nuclear and magnetic structures
journal, June 1969


Initial crystallization in a nanostructured Al–Sm rare earth alloy
journal, June 2010


Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

  • Oganov, Artem R.; Glass, Colin W.
  • The Journal of Chemical Physics, Vol. 124, Issue 24
  • DOI: 10.1063/1.2210932

Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction
journal, January 2010

  • Ji, Min; Wang, Cai-Zhuang; Ho, Kai-Ming
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 37
  • DOI: 10.1039/c004096g

Modeling of Thermodynamic Properties and Phase Equilibria for the Al-Sm Binary System
journal, January 2008


Crystallization Behavior of Amorphous Fe<SUB>90−<I>X</I></SUB>Nb<SUB>10</SUB>B<I><SUB>X</SUB></I> (<I>X</I>=10 and 30) Alloys
journal, January 2000


Synthesis route-dependent formation of quasicrystals in Zr70Pd30 and Zr70Pd20Cu10 amorphous alloys
journal, June 2002

  • Sordelet, D. J.; Rozhkova, E.; Besser, M. F.
  • Applied Physics Letters, Vol. 80, Issue 25
  • DOI: 10.1063/1.1488686

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965