Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach

Furmanchuk, Al'ona; Saal, James E.; Doak, Jeff W.; Olson, Gregory B.; Choudhary, Alok; Agrawal, Ankit

doi:10.1002/jcc.25067

Title: Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach

Authors:

^[1]; Saal, James E. ^[2]; Doak, Jeff W. ^[2]; Olson, Gregory B. ^[2]; Choudhary, Alok ^[3]; Agrawal, Ankit ^[3]

Institute for Public Health and Medicine, Feinberg School of MedicineCenter for Health Information Partnerships, Northwestern UniversityChicagoIllinois 60611
QuesTeck Innovations LLCEvanstonIllinois 60201
Department of Electrical Engineering and Computer ScienceNorthwestern UniversityEvanstonIllinois 60208

Publication Date:: 2017-09-27

Sponsoring Org.:: USDOE

OSTI Identifier:: 1395185

Grant/Contract Number:: DE‐SC0007456, DE‐SC0014330

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Computational Chemistry

Additional Journal Information:: Journal Name: Journal of Computational Chemistry Journal Volume: 39 Journal Issue: 4; Journal ID: ISSN 0192-8651

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: United States

Language:: English

Citation Formats


                    Furmanchuk, Al'ona, Saal, James E., Doak, Jeff W., Olson, Gregory B., Choudhary, Alok, and Agrawal, Ankit. Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach.  United States: N. p., 2017. 
Web.  doi:10.1002/jcc.25067.

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                    Furmanchuk, Al'ona, Saal, James E., Doak, Jeff W., Olson, Gregory B., Choudhary, Alok, & Agrawal, Ankit. Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach.  United States.  https://doi.org/10.1002/jcc.25067

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                    Furmanchuk, Al'ona, Saal, James E., Doak, Jeff W., Olson, Gregory B., Choudhary, Alok, and Agrawal, Ankit. Wed .  
"Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach".  United States.  https://doi.org/10.1002/jcc.25067.

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@article{osti_1395185,

  title        = {Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach},

  author       = {Furmanchuk, Al'ona and Saal, James E. and Doak, Jeff W. and Olson, Gregory B. and Choudhary, Alok and Agrawal, Ankit},

  abstractNote = {},

  doi          = {10.1002/jcc.25067},

  journal      = {Journal of Computational Chemistry},

  number       = 4,

  volume       = 39,

  place        = {United States},

  year         = {2017},

  month        = {9}

}

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https://doi.org/10.1002/jcc.25067

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Cited by: 41 works

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Title: Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach

Citation Formats

Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science journal, April 2016

Effective ionic radii in oxides and fluorides journal, May 1969

Improved thermoelectric properties in heavily doped FeGa 3 journal, December 2015

A predictive machine learning approach for microstructure optimization and materials design journal, June 2015

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Atomic Screening Constants from SCF Functions journal, June 1963

Enhanced Thermoelectric Properties in Zinc Antimonides journal, September 2011

Doping-dependent thermopower of PbTe from Boltzmann transport calculations journal, May 2010

Defect engineering for a markedly increased electrical conductivity and power factor in doped ZnO ceramic journal, October 2016

First-principles investigation of structural, electronic, and thermoelectric properties of n - and p -type Mg 2 Si journal, August 2015

Thermoelectric properties of perovskites: Sign change of the Seebeck coefficient and high temperature properties journal, January 2007

Coulomb interaction and spin-orbit coupling calculations of thermoelectric properties of the quaternary chalcogenides Tl 2 PbXY 4 (X = Zr, Hf and Y = S, Se) journal, September 2015

Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO 4 (Main Group M 2+ –X 5+ and M 3+ –X 4+ ) Compositions as Potential Solid Electrolytes journal, March 2012

A semiempirical approach to the prediction of compound formation for 3486 binary alloy systems journal, July 1985

Printed flexible thermoelectric generators for use on low levels of waste heat journal, October 2015

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties journal, October 2008

Data mining our way to the next generation of thermoelectrics journal, January 2016

Ab initio study of thermoelectric properties of doped SnO2 superlattices journal, November 2015

Thermoelectric properties of the unfilled skutterudite FeSb 3 from first principles and Seebeck local probes journal, November 2015

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids journal, February 2014

The random subspace method for constructing decision forests journal, January 1998

Overview of Solid-State Thermoelectric Refrigerators and Possible Applications to On-Chip Thermal Management journal, August 2006

Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations journal, May 2013

Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations journal, December 2014

Effects of Sc and Y substitution on the structure and thermoelectric properties of Yb14MnSb11 journal, October 2016

Thermoelectric properties of polycrystalline La1−xSrxCoO3 journal, November 2008

Materials for thermoelectric energy conversion journal, April 1988

A survey of cross-validation procedures for model selection journal, January 2010

Thermoelectric properties of the Bi2−xYxRu2O7 (x=0–2) pyrochlores journal, April 2003

Atomic Radii in Crystals journal, November 1964

Enhancement of thermoelectric performance in Cd-doped Ca 3 Co 4 O 9 via spin entropy, defect chemistry and phonon scattering journal, January 2014

Optoelectronic structure and related transport properties of BiCuSeO-based oxychalcogenides: First principle calculations journal, August 2016

Thermoelectric power factor enhancement of textured ferroelectric Sr x Ba 1– x Nb 2 O 6–δ ceramics journal, January 2011

Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties journal, May 2016

Electrical Transport Properties and High-Temperature Thermoelectric Performance of (Ca0.9M0.1)MnO3 (M = Y, La, Ce, Sm, In, Sn, Sb, Pb, Bi) journal, November 1995

Atomic-environment classification of the chemical elements journal, June 1993

Performance review of a novel combined thermoelectric power generation and water desalination system journal, November 2015

Instance-based learning algorithms journal, January 1991

Geometric effect on cooling power and performance of an integrated thermoelectric generation-cooling system journal, November 2014

Half-metallic properties, single-spin negative differential resistance, and large single-spin Seebeck effects induced by chemical doping in zigzag-edged graphene nanoribbons journal, January 2015

Universal fragment descriptors for predicting properties of inorganic crystals journal, June 2017

Recent Developments in Semiconductor Thermoelectric Physics and Materials journal, August 2011

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints journal, January 2015

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Random Forests journal, January 2001

Predictive analytics for crystalline materials: bulk modulus journal, January 2016

Combinatorial screening for new materials in unconstrained composition space with machine learning journal, March 2014

First-principles study of electronic, thermoelectric and thermal properties of Sb2S3 journal, April 2016

Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science
journal, April 2016

Effective ionic radii in oxides and fluorides
journal, May 1969

Improved thermoelectric properties in heavily doped FeGa ₃
journal, December 2015

A predictive machine learning approach for microstructure optimization and materials design
journal, June 2015

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Atomic Screening Constants from SCF Functions
journal, June 1963

Enhanced Thermoelectric Properties in Zinc Antimonides
journal, September 2011

Doping-dependent thermopower of PbTe from Boltzmann transport calculations
journal, May 2010

Defect engineering for a markedly increased electrical conductivity and power factor in doped ZnO ceramic
journal, October 2016

First-principles investigation of structural, electronic, and thermoelectric properties of n - and p -type Mg ₂ Si
journal, August 2015

Thermoelectric properties of perovskites: Sign change of the Seebeck coefficient and high temperature properties
journal, January 2007

Coulomb interaction and spin-orbit coupling calculations of thermoelectric properties of the quaternary chalcogenides Tl ₂ PbXY ₄ (X = Zr, Hf and Y = S, Se)
journal, September 2015

Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO ₄ (Main Group M ²⁺ –X ⁵⁺ and M ³⁺ –X ⁴⁺ ) Compositions as Potential Solid Electrolytes
journal, March 2012

A semiempirical approach to the prediction of compound formation for 3486 binary alloy systems
journal, July 1985

Printed flexible thermoelectric generators for use on low levels of waste heat
journal, October 2015

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

Data mining our way to the next generation of thermoelectrics
journal, January 2016

Ab initio study of thermoelectric properties of doped SnO2 superlattices
journal, November 2015

Thermoelectric properties of the unfilled skutterudite ${FeSb}_{3}$ from first principles and Seebeck local probes
journal, November 2015

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids
journal, February 2014

The random subspace method for constructing decision forests
journal, January 1998

Overview of Solid-State Thermoelectric Refrigerators and Possible Applications to On-Chip Thermal Management
journal, August 2006

Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations
journal, May 2013

Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations
journal, December 2014

Effects of Sc and Y substitution on the structure and thermoelectric properties of Yb14MnSb11
journal, October 2016

Thermoelectric properties of polycrystalline La1−xSrxCoO3
journal, November 2008

Materials for thermoelectric energy conversion
journal, April 1988

A survey of cross-validation procedures for model selection
journal, January 2010

Thermoelectric properties of the Bi2−xYxRu2O7 (x=0–2) pyrochlores
journal, April 2003

Atomic Radii in Crystals
journal, November 1964

Enhancement of thermoelectric performance in Cd-doped Ca ₃ Co ₄ O ₉ via spin entropy, defect chemistry and phonon scattering
journal, January 2014

Optoelectronic structure and related transport properties of BiCuSeO-based oxychalcogenides: First principle calculations
journal, August 2016

Thermoelectric power factor enhancement of textured ferroelectric Sr _x Ba _{1– x} Nb ₂ O _6–δ ceramics
journal, January 2011

Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties
journal, May 2016

Electrical Transport Properties and High-Temperature Thermoelectric Performance of (Ca0.9M0.1)MnO3 (M = Y, La, Ce, Sm, In, Sn, Sb, Pb, Bi)
journal, November 1995

Atomic-environment classification of the chemical elements
journal, June 1993

Performance review of a novel combined thermoelectric power generation and water desalination system
journal, November 2015

Instance-based learning algorithms
journal, January 1991

Geometric effect on cooling power and performance of an integrated thermoelectric generation-cooling system
journal, November 2014

Half-metallic properties, single-spin negative differential resistance, and large single-spin Seebeck effects induced by chemical doping in zigzag-edged graphene nanoribbons
journal, January 2015

Universal fragment descriptors for predicting properties of inorganic crystals
journal, June 2017

Recent Developments in Semiconductor Thermoelectric Physics and Materials
journal, August 2011

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
journal, January 2015

Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
journal, November 2015

Random Forests
journal, January 2001

Predictive analytics for crystalline materials: bulk modulus
journal, January 2016

Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014

First-principles study of electronic, thermoelectric and thermal properties of Sb2S3
journal, April 2016