Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

Singh, Prashant; Del Rose, Tyler; Vazquez, Guillermo; Arroyave, Raymundo; Mudryk, Yaroslav

doi:10.1016/j.actamat.2022.117759

Title: Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

Abstract

We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been sparse due to limited availability of reliable datasets. In this work, we developed an ‘in-house’ rare-earth database with more than 600 + compounds, each entry was populated with formation enthalpy and related atomic features using high-throughput density-functional theory (DFT). The SISSO (sure independence screening and sparsifying operator) based machine-learning method with meaningful atomic features was used for training and testing the formation enthalpies of rare earth compounds. The complex lattice function coupled with the machine-learning model was used to explore the effect of transition metal alloying on the energy stability of Ce based cubic Laves phases (MgCu₂ type). The SISSO predictions show good agreement with high-fidelity DFT calculations and X-ray powder diffraction measurements. Our study provides quantitative guidance for compositional considerations within a machine-learning model and discovering new metastable materials. The electronic-structure of Ce-Fe-Cu based compound was also analyzed to get an in-depth understanding of the electronic origin of phase stability. The interpretable analytical models in combination with density-functional theory and experiments provide a fast and reliable design guide for discoveringmore » technologically useful materials.« less

Authors:

^[1];

^[1]; Vazquez, Guillermo ^[2]; Arroyave, Raymundo ^[2];

^[1]

Ames Lab., and Iowa State Univ., Ames, IA (United States)
Texas A & M Univ., College Station, TX (United States)

Publication Date:: Wed Feb 23 00:00:00 EST 2022

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

OSTI Identifier:: 1856819

Alternate Identifier(s):: OSTI ID: 1856841

Report Number(s):: IS-J 10,753; IS-J 10,735
Journal ID: ISSN 1359-6454

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 229; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; rare-earths; thermodynamic stability; density-functional theory; machine learning; x-ray powder diffraction

Citation Formats


                    Singh, Prashant, Del Rose, Tyler, Vazquez, Guillermo, Arroyave, Raymundo, and Mudryk, Yaroslav. Machine-learning enabled thermodynamic model for the design of new rare-earth compounds.  United States: N. p., 2022. 
Web.  doi:10.1016/j.actamat.2022.117759.

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                    Singh, Prashant, Del Rose, Tyler, Vazquez, Guillermo, Arroyave, Raymundo, & Mudryk, Yaroslav. Machine-learning enabled thermodynamic model for the design of new rare-earth compounds.  United States.  https://doi.org/10.1016/j.actamat.2022.117759

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                    Singh, Prashant, Del Rose, Tyler, Vazquez, Guillermo, Arroyave, Raymundo, and Mudryk, Yaroslav. Wed .  
"Machine-learning enabled thermodynamic model for the design of new rare-earth compounds".  United States.  https://doi.org/10.1016/j.actamat.2022.117759.  https://www.osti.gov/servlets/purl/1856819.

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@article{osti_1856819,

  title        = {Machine-learning enabled thermodynamic model for the design of new rare-earth compounds},

  author       = {Singh, Prashant and Del Rose, Tyler and Vazquez, Guillermo and Arroyave, Raymundo and Mudryk, Yaroslav},

  abstractNote = {We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been sparse due to limited availability of reliable datasets. In this work, we developed an ‘in-house’ rare-earth database with more than 600 + compounds, each entry was populated with formation enthalpy and related atomic features using high-throughput density-functional theory (DFT). The SISSO (sure independence screening and sparsifying operator) based machine-learning method with meaningful atomic features was used for training and testing the formation enthalpies of rare earth compounds. The complex lattice function coupled with the machine-learning model was used to explore the effect of transition metal alloying on the energy stability of Ce based cubic Laves phases (MgCu2 type). The SISSO predictions show good agreement with high-fidelity DFT calculations and X-ray powder diffraction measurements. Our study provides quantitative guidance for compositional considerations within a machine-learning model and discovering new metastable materials. The electronic-structure of Ce-Fe-Cu based compound was also analyzed to get an in-depth understanding of the electronic origin of phase stability. The interpretable analytical models in combination with density-functional theory and experiments provide a fast and reliable design guide for discovering technologically useful materials.},

  doi          = {10.1016/j.actamat.2022.117759},

  journal      = {Acta Materialia},

  number       = ,

  volume       = 229,

  place        = {United States},

  year         = {Wed Feb 23 00:00:00 EST 2022},

  month        = {Wed Feb 23 00:00:00 EST 2022}

}

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journal, March 2014

Meredig, B.; Agrawal, A.; Kirklin, S.
Physical Review B, Vol. 89, Issue 9
DOI: 10.1103/PhysRevB.89.094104

Heavy fermion superconductor CeCu $_{2}$ Si $_{2}$ under high pressure: Multiprobing the valence crossover
journal, May 2012

Seyfarth, G.; Rüetschi, A. -S.; Sengupta, K.
Physical Review B, Vol. 85, Issue 20
DOI: 10.1103/PhysRevB.85.205105

First Order Magnetic Transition in Doped ${CeFe}_{2}$ Alloys: Phase Coexistence and Metastability
journal, April 2004

Roy, S. B.; Perkins, G. K.; Chattopadhyay, M. K.
Physical Review Letters, Vol. 92, Issue 14
DOI: 10.1103/PhysRevLett.92.147203

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In this work, we have investigated the thermodynamic stability of disordered rare-earth phases SmX₂ and Sm₁₀X₂₁ (X=Ni, Pd) using machine-learning based analytical descriptor and first-principles density functional theory methods. The absence of Laves phase compounds in R-Pd binary systems is a longstanding problem of rare earth science: even though Ni and Pd belong to the same group of the periodic table and have similar electronic structure, the Pd compound crystallizes in a monoclinic (C2/m) phase with 10:21 stoichiometry, i.e., Sm₁₀Pd₂₁, while the Ni compound adopts a cubic Laves phase (MgCu₂) structure. To understand this contrasting phase stability, we performed thermodynamicmore »« less
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Title: Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

Abstract

Citation Formats

An Assessment of the Rare Earth Element Content of Conventional and Electric Vehicles journal, April 2012

Rare earth fiber lasers journal, April 1989

Generalized Gradient Approximation Made Simple journal, October 1996

Review of rare earth elements recovery from secondary resources for clean energy technologies: Grand opportunities to create wealth from waste journal, September 2020

Magnetocrystalline anisotropy of YCo5and Y2Co17 journal, September 1966

Review on cerium intermetallic compounds: A bird's eye outlook through DFT journal, September 2013

Distilling Free-Form Natural Laws from Experimental Data journal, April 2009

Structure, Chemical Bonding and 119 Sn Mössbauer Spectroscopy of LaRhSn and CeRhSn journal, October 2005

Hydrogenation of the intermediate valence ternary stannides CeRhSn and CeIrSn journal, August 2006

An assessment of U.S. rare earth availability for supporting U.S. wind energy growth targets journal, February 2018

Enhanced orbital magnetic moments in magnetic heterostructures with interface perpendicular magnetic anisotropy journal, October 2015

Using Genetic Programming To Solve the Schrödinger Equation journal, September 2000

Solving the Coloring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validation journal, June 2019

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

New Phase Boundary for Cerium journal, February 1970

High-throughput reaction engineering to assess the oxidation stability of MAX phases journal, January 2021

Coexistence of Ferro- and Antiferromagnetism in the Itinerant Electron System Sc 1- x Ti x Fe 2 journal, July 1984

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter journal, January 2007

Hydrides of LaNi compounds journal, October 1976

Critical Rare-Earth Elements Mismatch Global Wind-Power Ambitions journal, July 2020

Perpendicular switching of a single ferromagnetic layer induced by in-plane current injection journal, August 2011

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin journal, May 2018

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations journal, May 2007

Rare earths: jewels for functional materials of the future journal, January 2011

Ab initiomolecular dynamics for liquid metals journal, January 1993

Magnetically mediated superconductivity in heavy fermion compounds journal, July 1998

Magnetic Phase Transitions in Itinerant Electron Magnets Hf 1- x Ta x Fe 2 journal, October 1983

A Family of New Cobalt‐Base Permanent Magnet Materials journal, March 1967

Disentangling Structural Confusion through Machine Learning: Structure Prediction and Polymorphism of Equiatomic Ternary Phases ABC journal, November 2017

Understanding the element segregation and phase separation in the Ce-substituted Nd-(Fe,Co)-B based alloys journal, May 2018

Accurate determination of band gaps within density functional formalism journal, June 2013

Magnetic Form Factor of α -Ce: Towards Understanding the Magnetism of Cerium journal, December 2005

Structures and magnetic properties of the Pseudo-binary systems CeNi2CeCu2 and GdNi2GdCu2 journal, October 1970

Fluid catalytic cracking: recent developments on the grand old lady of zeolite catalysis journal, January 2015

Systematics of the intra-rare-earth binary alloy systems journal, December 1985

Density-functional expansion methods: Evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations journal, December 2010

Lanthanide NIR luminescence for telecommunications, bioanalyses and solar energy conversion journal, December 2010

Magnetic susceptibility of cerium: An LDA + DMFT study journal, May 2012

Switching of perpendicular magnetization by spin–orbit torques in the absence of external magnetic fields journal, May 2014

Chiral magnetic order at surfaces driven by inversion asymmetry journal, May 2007

Martensitic features in Si doped CeFe2 revealed by magnetization and transport study journal, September 2010

New tolerance factor to predict the stability of perovskite oxides and halides journal, February 2019

Pressure dependence of the intra rare earth generalized binary phase diagram journal, August 1985

Caloric materials for cooling and heating journal, November 2020

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids journal, July 2017

Atomic and Ionic Radii of Elements 1 -96 journal, August 2016

Oxidation Behaviour of Model Cobalt-Rhenium Alloys During Short-Term Exposure to Laboratory Air at Elevated Temperature journal, January 2009

(Dy 0.5 Er 0.5 )Al 2 : A large magnetocaloric effect material for low‐temperature magnetic refrigeration journal, January 1994

Single Crystal Growth and Electrical Properties of CeRh 2 and CeIr 2 journal, April 1994

Pr‐Fe and Nd‐Fe‐based materials: A new class of high‐performance permanent magnets (invited) journal, March 1984

Special points for Brillouin-zone integrations journal, June 1976

Sustainability analysis of innovative technologies for the rare earth elements recovery journal, May 2019

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry journal, October 2018

Gap Formation in a Valence Fluctuation System of CeNiSn journal, January 1987

Heavy fermion state in CeCu 6 journal, January 1987

Better band gaps with asymptotically corrected local exchange potentials journal, February 2016

Relating atomic energy, radius and electronegativity through compression journal, January 2021

Progress on lanthanide-based organic–inorganic hybrid phosphors journal, January 2011

Discovering governing equations from data by sparse identification of nonlinear dynamical systems journal, March 2016

Can artificial intelligence create the next wonder material? journal, May 2016

Binary rare earth Laves phases — an overview journal, January 2006

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates journal, August 2018

NMR Study of Coexistence of Ferro- and Antiferromagnetism in the Itinerant Electron System (Zr 1- x Nb x )Fe 2 . I journal, September 1984

Recent advances and applications of machine learning in solid-state materials science journal, August 2019

Phase relations and hydrogen absorption in the lanthanum-nickel system journal, October 1972

Fermi Surface of CeRh 2 journal, August 1994

Machine-learning-guided discovery of the gigantic magnetocaloric effect in HoB2 near the hydrogen liquefaction temperature journal, May 2020

Big Data of Materials Science: Critical Role of the Descriptor journal, March 2015

Karl A. Gschneidner Jr (1930–2016) journal, September 2016

4 f -Band Magnetism in Ce Fe 2 journal, June 1988

Development of the active magnetic regenerative refrigerator operating between 77 K and 20 K with the conduction cooled high temperature superconducting magnet journal, December 2017

Mean-Value Point in the Brillouin Zone journal, June 1973

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys journal, October 2012

Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO journal, March 2019

Heavy-fermion behavior in cerium-based metallic glasses journal, May 2007

An Assessment of the Rare Earth Element Content of Conventional and Electric Vehicles
journal, April 2012

Rare earth fiber lasers
journal, April 1989

Generalized Gradient Approximation Made Simple
journal, October 1996

Review of rare earth elements recovery from secondary resources for clean energy technologies: Grand opportunities to create wealth from waste
journal, September 2020

Magnetocrystalline anisotropy of YCo5and Y2Co17
journal, September 1966

Review on cerium intermetallic compounds: A bird's eye outlook through DFT
journal, September 2013

Distilling Free-Form Natural Laws from Experimental Data
journal, April 2009

Structure, Chemical Bonding and ¹¹⁹ Sn Mössbauer Spectroscopy of LaRhSn and CeRhSn
journal, October 2005

Hydrogenation of the intermediate valence ternary stannides CeRhSn and CeIrSn
journal, August 2006

An assessment of U.S. rare earth availability for supporting U.S. wind energy growth targets
journal, February 2018

Enhanced orbital magnetic moments in magnetic heterostructures with interface perpendicular magnetic anisotropy
journal, October 2015

Using Genetic Programming To Solve the Schrödinger Equation
journal, September 2000

Solving the Coloring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validation
journal, June 2019

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

New Phase Boundary for Cerium
journal, February 1970

High-throughput reaction engineering to assess the oxidation stability of MAX phases
journal, January 2021

Coexistence of Ferro- and Antiferromagnetism in the Itinerant Electron System Sc _{1- x} Ti _x Fe ₂
journal, July 1984

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

First-principles $LDA + U$ and $GGA + U$ study of cerium oxides: Dependence on the effective U parameter
journal, January 2007

Hydrides of LaNi compounds
journal, October 1976

Critical Rare-Earth Elements Mismatch Global Wind-Power Ambitions
journal, July 2020

Perpendicular switching of a single ferromagnetic layer induced by in-plane current injection
journal, August 2011

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin
journal, May 2018

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
journal, May 2007

Rare earths: jewels for functional materials of the future
journal, January 2011

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Magnetically mediated superconductivity in heavy fermion compounds
journal, July 1998

Magnetic Phase Transitions in Itinerant Electron Magnets Hf _{1- x} Ta _x Fe ₂
journal, October 1983

A Family of New Cobalt‐Base Permanent Magnet Materials
journal, March 1967

Disentangling Structural Confusion through Machine Learning: Structure Prediction and Polymorphism of Equiatomic Ternary Phases ABC
journal, November 2017

Understanding the element segregation and phase separation in the Ce-substituted Nd-(Fe,Co)-B based alloys
journal, May 2018

Accurate determination of band gaps within density functional formalism
journal, June 2013

Magnetic Form Factor of $α$ -Ce: Towards Understanding the Magnetism of Cerium
journal, December 2005

Structures and magnetic properties of the Pseudo-binary systems CeNi2CeCu2 and GdNi2GdCu2
journal, October 1970

Fluid catalytic cracking: recent developments on the grand old lady of zeolite catalysis
journal, January 2015

Systematics of the intra-rare-earth binary alloy systems
journal, December 1985

Density-functional expansion methods: Evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations
journal, December 2010

Lanthanide NIR luminescence for telecommunications, bioanalyses and solar energy conversion
journal, December 2010

Magnetic susceptibility of cerium: An LDA $+$ DMFT study
journal, May 2012

Switching of perpendicular magnetization by spin–orbit torques in the absence of external magnetic fields
journal, May 2014

Chiral magnetic order at surfaces driven by inversion asymmetry
journal, May 2007

Martensitic features in Si doped CeFe2 revealed by magnetization and transport study
journal, September 2010

New tolerance factor to predict the stability of perovskite oxides and halides
journal, February 2019

Pressure dependence of the intra rare earth generalized binary phase diagram
journal, August 1985

Caloric materials for cooling and heating
journal, November 2020

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
journal, July 2017

Atomic and Ionic Radii of Elements 1 -96
journal, August 2016

Oxidation Behaviour of Model Cobalt-Rhenium Alloys During Short-Term Exposure to Laboratory Air at Elevated Temperature
journal, January 2009

(Dy _0.5 Er _0.5 )Al ₂ : A large magnetocaloric effect material for low‐temperature magnetic refrigeration
journal, January 1994

Single Crystal Growth and Electrical Properties of CeRh ₂ and CeIr ₂
journal, April 1994

Pr‐Fe and Nd‐Fe‐based materials: A new class of high‐performance permanent magnets (invited)
journal, March 1984

Special points for Brillouin-zone integrations
journal, June 1976

Sustainability analysis of innovative technologies for the rare earth elements recovery
journal, May 2019

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
journal, October 2018

Gap Formation in a Valence Fluctuation System of CeNiSn
journal, January 1987

Heavy fermion state in CeCu 6
journal, January 1987

Better band gaps with asymptotically corrected local exchange potentials
journal, February 2016

Relating atomic energy, radius and electronegativity through compression
journal, January 2021

Progress on lanthanide-based organic–inorganic hybrid phosphors
journal, January 2011

Discovering governing equations from data by sparse identification of nonlinear dynamical systems
journal, March 2016

Can artificial intelligence create the next wonder material?
journal, May 2016

Binary rare earth Laves phases — an overview
journal, January 2006

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates
journal, August 2018

NMR Study of Coexistence of Ferro- and Antiferromagnetism in the Itinerant Electron System (Zr _{1- x} Nb _x )Fe ₂ . I
journal, September 1984

Recent advances and applications of machine learning in solid-state materials science
journal, August 2019

Phase relations and hydrogen absorption in the lanthanum-nickel system
journal, October 1972

Fermi Surface of CeRh ₂
journal, August 1994

Machine-learning-guided discovery of the gigantic magnetocaloric effect in HoB2 near the hydrogen liquefaction temperature
journal, May 2020

Big Data of Materials Science: Critical Role of the Descriptor
journal, March 2015

Karl A. Gschneidner Jr (1930–2016)
journal, September 2016

$4 f$ -Band Magnetism in Ce ${Fe}_{2}$
journal, June 1988

Development of the active magnetic regenerative refrigerator operating between 77 K and 20 K with the conduction cooled high temperature superconducting magnet
journal, December 2017

Mean-Value Point in the Brillouin Zone
journal, June 1973

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys
journal, October 2012

Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO
journal, March 2019

Heavy-fermion behavior in cerium-based metallic glasses
journal, May 2007

Onset of magnetism in concentrated ternary alloys II
journal, April 1982

Specific heat and magnetic susceptibility of CeAuSn and CeAgSn
journal, August 1996

Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms
journal, December 1989