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Title: On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

Journal Article · · Scientific Reports
DOI:https://doi.org/10.1038/srep06367· OSTI ID:1211231
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Advanced materials characterization techniques with ever-growing data acquisition speed and storage capabilities represent a challenge in modern materials science, and new procedures to quickly assess and analyze the data are needed. Machine learning approaches are effective in reducing the complexity of data and rapidly homing in on the underlying trend in multi-dimensional data. Here, we show that by employing an algorithm called the mean shift theory to a large amount of diffraction data in high-throughput experimentation, one can streamline the process of delineating the structural evolution across compositional variations mapped on combinatorial libraries with minimal computational cost. Data collected at a synchrotron beamline are analyzed on the fly, and by integrating experimental data with the inorganic crystal structure database (ICSD), we can substantially enhance the accuracy in classifying the structural phases across ternary phase spaces. We have used this approach to identify a novel magnetic phase with enhanced magnetic anisotropy which is a candidate for rare-earth free permanent magnet.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC); USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI ID:
1211231
Journal Information:
Scientific Reports, Vol. 4; ISSN 2045-2322
Country of Publication:
United States
Language:
English

References (53)

Generalized Gradient Approximation Made Simple journal October 1996
Finding Density Functionals with Machine Learning journal June 2012
Projector augmented-wave method journal December 1994
High-throughput powder diffraction. II. Applications of clustering methods and multivariate data analysis journal March 2004
Combinatorial search of structural transitions: Systematic investigation of morphotropic phase boundaries in chemically substituted BiFeO 3 journal September 2012
Effects of alloying and strain on the magnetic properties of Fe 16 N 2 journal July 2013
Understanding and visualizing microstructure and microstructure variance as a stochastic process journal September 2011
Rapid structural mapping of ternary metallic alloy systems using the combinatorial approach and cluster analysis journal July 2007
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
The high-throughput highway to computational materials design journal February 2013
Machine learning of molecular electronic properties in chemical compound space journal September 2013
Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies journal August 2009
Giant magnetostriction in annealed Co1−xFex thin-films journal September 2011
Prospects for Non-Rare Earth Permanent Magnets for Traction Motors and Generators journal June 2012
Rapid identification of structural phases in combinatorial thin-film libraries using x-ray diffraction and non-negative matrix factorization journal October 2009
Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction journal January 2010
Application and further development of advanced image processing algorithms for automated analysis of serial section image data journal December 2008
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Combinatorial exploration of rare-earth-free permanent magnets: Magnetic and microstructural properties of Fe-Co-W thin films journal January 2013
Giant Magnetic Anisotropy in Tetragonal FeCo Alloys journal July 2004
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning journal January 2012
Accelerating materials property predictions using machine learning journal September 2013
Near equiatomic FeCo alloys: Constitution, mechanical and magnetic properties journal September 2005
Magnetic and magneto‐optical properties of cobalt‐platinum alloys with perpendicular magnetic anisotropy journal November 1992
Bayesian methods for image segmentation journal July 2011
Data mining for materials: Computational experiments with A B compounds journal March 2012
Identification of novel compositions of ferromagnetic shape-memory alloys using composition spreads journal February 2003
Special points for Brillouin-zone integrations journal June 1976
Shape priors for MAP segmentation of alloy micrographs using graph cuts conference June 2011
Machine Learning in Medicine book January 2013
The Computational Materials Repository journal November 2012
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
On the use of 2-D moment invariants for the automated classification of particle shapes journal February 2008
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers journal April 2004
Perpendicular Magnetocrystalline Anisotropy in Tetragonally Distorted Fe-Co Alloys journal January 2006
Molecular Geometry Optimization with a Genetic Algorithm journal July 1995
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies journal July 2013
A high-throughput infrastructure for density functional theory calculations journal June 2011
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal June 2012
Mean shift: a robust approach toward feature space analysis journal May 2002
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal January 2011
Application of joint histogram and mutual information to registration and data fusion problems in serial sectioning microstructure studies journal March 2009
A reliable methodology for high throughput identification of a mixture of crystallographic phases from powder X-ray diffraction data journal January 2008
The estimation of the gradient of a density function, with applications in pattern recognition journal January 1975
Strong perpendicular anisotropy in Fe 1 − x Co x alloy films epitaxially grown on mismatching Pd(001), Ir(001), and Rh(001) substrates journal August 2009
Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors journal January 2012
Ab initio calculations of cohesive energies of Fe -based glass-forming alloys journal October 2004
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory journal June 2010
Microstructure informatics using higher-order statistics and efficient data-mining protocols journal April 2011
Predicting crystal structure by merging data mining with quantum mechanics journal July 2006
Combinatorial screening for new materials in unconstrained composition space with machine learning journal March 2014
Machine Learning in Medicine book January 2013

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