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

Title: Neural network approach for characterizing structural transformations by X-ray absorption fine structure

Abstract

The knowledge of coordination environment around various atomic species in many functional materials provides a key for explaining their properties and working mechanisms. Many structural motifs and their transformations are difficult to detect and quantify in the process of work (operando conditions), due to their local nature, small changes, low dimensionality of the material, and/or extreme conditions. Here we use artificial neural network approach to extract the information on the local structure and its in-situ changes directly from the X-ray absorption fine structure spectra. We illustrate this capability by extracting the radial distribution function (RDF) of atoms in ferritic and austenitic phases of bulk iron across the temperature-induced transition. Integration of RDFs allows us to quantify the changes in the iron coordination and material density, and to observe the transition from body-centered to face-centered cubic arrangement of iron atoms. Furthermore, this method is attractive for a broad range of materials and experimental conditions

Authors:
 [1]; ORCiD logo [2];  [2];  [2];  [2];  [3]
  1. Stony Brook Univ., Stony Brook, NY (United States)
  2. Univ. of Latvia, Riga (Latvia)
  3. Stony Brook Univ., Stony Brook, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1436268
Alternate Identifier(s):
OSTI ID: 1439742
Report Number(s):
BNL-203623-2018-JAAM
Journal ID: ISSN 0031-9007; TRN: US1900165
Grant/Contract Number:  
SC0012704; FG02-03ER15476; 18-047
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 120; Journal Issue: 22; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Timoshenko, Janis, Frenkel, Anatoly I., Cintins, Arturs, Kuzmin, Alexei, Purans, Juris, and Frenkel, Anatoly I. Neural network approach for characterizing structural transformations by X-ray absorption fine structure. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.120.225502.
Timoshenko, Janis, Frenkel, Anatoly I., Cintins, Arturs, Kuzmin, Alexei, Purans, Juris, & Frenkel, Anatoly I. Neural network approach for characterizing structural transformations by X-ray absorption fine structure. United States. doi:10.1103/PhysRevLett.120.225502.
Timoshenko, Janis, Frenkel, Anatoly I., Cintins, Arturs, Kuzmin, Alexei, Purans, Juris, and Frenkel, Anatoly I. Thu . "Neural network approach for characterizing structural transformations by X-ray absorption fine structure". United States. doi:10.1103/PhysRevLett.120.225502. https://www.osti.gov/servlets/purl/1436268.
@article{osti_1436268,
title = {Neural network approach for characterizing structural transformations by X-ray absorption fine structure},
author = {Timoshenko, Janis and Frenkel, Anatoly I. and Cintins, Arturs and Kuzmin, Alexei and Purans, Juris and Frenkel, Anatoly I.},
abstractNote = {The knowledge of coordination environment around various atomic species in many functional materials provides a key for explaining their properties and working mechanisms. Many structural motifs and their transformations are difficult to detect and quantify in the process of work (operando conditions), due to their local nature, small changes, low dimensionality of the material, and/or extreme conditions. Here we use artificial neural network approach to extract the information on the local structure and its in-situ changes directly from the X-ray absorption fine structure spectra. We illustrate this capability by extracting the radial distribution function (RDF) of atoms in ferritic and austenitic phases of bulk iron across the temperature-induced transition. Integration of RDFs allows us to quantify the changes in the iron coordination and material density, and to observe the transition from body-centered to face-centered cubic arrangement of iron atoms. Furthermore, this method is attractive for a broad range of materials and experimental conditions},
doi = {10.1103/PhysRevLett.120.225502},
journal = {Physical Review Letters},
number = 22,
volume = 120,
place = {United States},
year = {2018},
month = {5}
}

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

Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Applications of extended X-ray absorption fine-structure spectroscopy to studies of bimetallic nanoparticle catalysts
journal, January 2012


EXAFS Measurement of Iron bcc-to-hcp Phase Transformation in Nanosecond-Laser Shocks
journal, August 2005


Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles
journal, October 2017

  • Timoshenko, Janis; Lu, Deyu; Lin, Yuewei
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 20
  • DOI: 10.1021/acs.jpclett.7b02364

A New Interpretation of EXAFS Spectra in Real Space: II. A Comparison of the Regularization Technique with the Fourier Transformation Method
journal, November 1981

  • Ershov, N. V.; Ageev, A. L.; Vasin, V. V.
  • physica status solidi (b), Vol. 108, Issue 1
  • DOI: 10.1002/pssb.2221080114

Segregation, core alloying, and shape transitions in bimetallic nanoclusters: Monte Carlo simulations
journal, March 2008


X-ray-absorption spectroscopy and n -body distribution functions in condensed matter. I. Theory
journal, December 1995

  • Filipponi, Adriano; Di Cicco, Andrea; Natoli, Calogero Renzo
  • Physical Review B, Vol. 52, Issue 21
  • DOI: 10.1103/PhysRevB.52.15122

Ultrathin films of cobalt on Fe{001} and the effect of oxygen
journal, July 1996


Energetics of bcc-fcc lattice deformation in iron
journal, December 1989


On the role of surface energy and surface stress in phase-transforming nanoparticles
journal, March 2008


Wavelet data analysis of EXAFS spectra
journal, June 2009


The Problem with Determining Atomic Structure at the Nanoscale
journal, April 2007


Redistribution of La-Al nearest-neighbor distances in the metallic glass Al 0.91 La 0.09
journal, July 1996


Dynamics of the Magnetic and Structural α ε Phase Transition in Iron
journal, December 2004


Probing structural relaxation in nanosized catalysts by combining EXAFS and reverse Monte Carlo methods
journal, February 2017


Extended Finnis–Sinclair potential for bcc and fcc metals and alloys
journal, April 2006


A molecular dynamics study of the phase transition in bcc metal nanoparticles
journal, October 2008

  • Shibuta, Yasushi; Suzuki, Toshio
  • The Journal of Chemical Physics, Vol. 129, Issue 14
  • DOI: 10.1063/1.2991435

Molecular dynamics simulations of fcc-to-bcc transformation in pure iron: a review
journal, July 2016


Discovering phase transitions with unsupervised learning
journal, November 2016


Molecular dynamics simulation of interface dynamics during the fcc-bcc transformation of a martensitic nature
journal, March 2006


Origin of ferroelectricity in perovskite oxides
journal, July 1992


Nanostructured materials
journal, February 2001


Solid Iron Compressed Up to 560 GPa
journal, August 2013


Is There Icosahedral Ordering in Liquid and Undercooled Metals?
journal, September 2003


Identification of carbon-encapsulated iron nanoparticles as active species in non-precious metal oxygen reduction catalysts
journal, August 2016

  • Varnell, Jason A.; Tse, Edmund C. M.; Schulz, Charles E.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12582

In Situ Studies of Chemistry and Structure of Materials in Reactive Environments
journal, January 2011


Empirical potential derivation for ionic materials
journal, January 1996


Probing the short-range order and dynamics of phase transitions using neutron powder diffraction
journal, October 1996


Probing local and electronic structure in Warm Dense Matter: single pulse synchrotron x-ray absorption spectroscopy on shocked Fe
journal, June 2016

  • Torchio, Raffaella; Occelli, Florent; Mathon, Olivier
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep26402

Isotopic Effect In Extended X-Ray-Absorption Fine Structure of Germanium
journal, February 2008


Unravelling the interplay of local structure and physical properties in phase-change materials
journal, December 2005

  • Wełnic, Wojciech; Pamungkas, Ariesto; Detemple, Ralf
  • Nature Materials, Vol. 5, Issue 1
  • DOI: 10.1038/nmat1539

Application of the ratio method of EXAFS analysis to disordered systems
journal, April 1983


Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy
journal, March 2017

  • Timoshenko, Janis; Keller, Kayla R.; Frenkel, Anatoly I.
  • The Journal of Chemical Physics, Vol. 146, Issue 11
  • DOI: 10.1063/1.4978500

The chain structure of BaTiO3 and KNbO3
journal, October 1968


Machine Learning Topological Invariants with Neural Networks
journal, February 2018


The General Utility Lattice Program ( GULP )
journal, May 2003


Local structure in perovskite ( Ba , Sr ) TiO 3 : Reverse Monte Carlo refinements from multiple measurement techniques
journal, January 2014


Melting of iron determined by X-ray absorption spectroscopy to 100 GPa
journal, September 2015

  • Aquilanti, Giuliana; Trapananti, Angela; Karandikar, Amol
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 39
  • DOI: 10.1073/pnas.1502363112

Phase speciation by extended x-ray absorption fine structure spectroscopy
journal, June 2002

  • Frenkel, Anatoly I.; Kleifeld, Oded; Wasserman, Stephen R.
  • The Journal of Chemical Physics, Vol. 116, Issue 21
  • DOI: 10.1063/1.1473193

EXAFS study of hydrogen intercalation into ReO 3 using the evolutionary algorithm
journal, January 2014


Advanced approach to the local structure reconstruction and theory validation on the example of the W L 3 -edge extended x-ray absorption fine structure of tungsten
journal, January 2018

  • Jonane, Inga; Anspoks, Andris; Kuzmin, Alexei
  • Modelling and Simulation in Materials Science and Engineering, Vol. 26, Issue 2
  • DOI: 10.1088/1361-651X/aa9bab

Iron bcc-hcp transition: Local structure from x-ray-absorption fine structure
journal, March 1998


Effect of magnetic state on the γ α transition in iron: First-principles calculations of the Bain transformation path
journal, March 2009


Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure
journal, September 1998


Microscopic View of Structural Phase Transitions Induced by Shock Waves
journal, May 2002


Predicting phase behavior of grain boundaries with evolutionary search and machine learning
journal, February 2018


EXAFS and XANES analysis of oxides at the nanoscale
journal, October 2014


An in Situ Study of Bond Strains in 1 nm Pt Catalysts and Their Sensitivities to Cluster–Support and Cluster–Adsorbate Interactions
journal, October 2013

  • Frenkel, Anatoly I.; Small, Matthew W.; Smith, Jeremy G.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 44
  • DOI: 10.1021/jp4062658

Disordered matter under extreme conditions: X-ray diffraction, electron spectroscopy and electroresistance measurements
journal, November 2006


Thermal vibration and melting from a local perspective
journal, April 1991


Local premelting about impurities
journal, May 1988


EXAFS analysis using FEFF and FEFFIT
journal, March 2001


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Long-range Finnis–Sinclair potentials
journal, March 1990


A first-order liquid–liquid phase transition in phosphorus
journal, January 2000

  • Katayama, Yoshinori; Mizutani, Takeshi; Utsumi, Wataru
  • Nature, Vol. 403, Issue 6766
  • DOI: 10.1038/35003143

Novel XAFS capabilities at ELETTRA synchrotron light source
journal, November 2009


Local atomic structure deviation from average structure of Na 0.5 Bi 0.5 TiO 3 : Combined x-ray and neutron total scattering study
journal, March 2013


Geometrical Characteristics of Regular Polyhedra: Application to EXAFS Studies of Nanoclusters
conference, January 2007

  • Glasner, Dana; Frenkel, Anatoly I.
  • X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, AIP Conference Proceedings
  • DOI: 10.1063/1.2644651

The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
journal, January 2016

  • Kuzmin, Alexei; Anspoks, Andris; Kalinko, Aleksandr
  • Zeitschrift für Physikalische Chemie, Vol. 230, Issue 4
  • DOI: 10.1515/zpch-2015-0664

Developments in Extended X-Ray Absorption Fine Structure Applied to Chemical Systems
journal, October 1979


Microstructural Characterization of Solid State Reaction Phase Formed During Sintering of Hexagonal Boron Nitride with Iron
journal, August 2017

  • Furlan, Kaline P.; Consoni, Deise R.; Leite, Breno
  • Microscopy and Microanalysis, Vol. 23, Issue 5
  • DOI: 10.1017/S1431927617012478

Reverse Monte Carlo simulation for the analysis of EXAFS data
journal, December 1990


Accuracy of pair distribution function analysis applied to crystalline and non-crystalline materials
journal, May 1992

  • Toby, B. H.; Egami, T.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 48, Issue 3
  • DOI: 10.1107/S0108767391011327