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

Authors:
ORCiD logo [1];  [2];  [2];  [2];  [3];  [3]
  1. Institute for Public Health and Medicine, Feinberg School of Medicine, Center for Health Information Partnerships, Northwestern University, Chicago Illinois 60611
  2. QuesTeck Innovations LLC, Evanston Illinois 60201
  3. Department of Electrical Engineering and Computer Science, Northwestern University, Evanston Illinois 60208
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1395185
Grant/Contract Number:  
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.
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. doi:10.1002/jcc.25067.
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. doi:10.1002/jcc.25067.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/jcc.25067

Citation Metrics:
Cited by: 4 works
Citation information provided by
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Works referenced in this record:

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

  • Agrawal, Ankit; Choudhary, Alok
  • APL Materials, Vol. 4, Issue 5
  • DOI: 10.1063/1.4946894

Effective ionic radii in oxides and fluorides
journal, May 1969

  • Shannon, R. D.; Prewitt, C. T.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5
  • DOI: 10.1107/S0567740869003220

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


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

  • Ponnambalam, V.; Morelli, Donald T.
  • Journal of Applied Physics, Vol. 118, Issue 24
  • DOI: 10.1063/1.4938474

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

  • Liu, Ruoqian; Kumar, Abhishek; Chen, Zhengzhang
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep11551

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

  • Gaultois, Michael W.; Sparks, Taylor D.; Borg, Christopher K. H.
  • Chemistry of Materials, Vol. 25, Issue 15
  • DOI: 10.1021/cm400893e

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

  • Clementi, E.; Raimondi, D. L.
  • The Journal of Chemical Physics, Vol. 38, Issue 11
  • DOI: 10.1063/1.1733573

Enhanced Thermoelectric Properties in Zinc Antimonides
journal, September 2011

  • Bjerg, Lasse; Madsen, Georg K. H.; Iversen, Bo B.
  • Chemistry of Materials, Vol. 23, Issue 17
  • DOI: 10.1021/cm201271d

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


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

  • Borges, P. D.; Scolfaro, L.
  • Journal of Applied Physics, Vol. 116, Issue 22
  • DOI: 10.1063/1.4904086

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

  • Grebenkemper, Jason H.; Klemenz, Sebastian; Albert, Barbara
  • Journal of Solid State Chemistry, Vol. 242
  • DOI: 10.1016/j.jssc.2016.03.015

Thermoelectric properties of polycrystalline La1−xSrxCoO3
journal, November 2008

  • Iwasaki, Kouta; Ito, Tsuyoshi; Nagasaki, Takanori
  • Journal of Solid State Chemistry, Vol. 181, Issue 11
  • DOI: 10.1016/j.jssc.2008.08.017

Materials for thermoelectric energy conversion
journal, April 1988


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

  • Arlot, Sylvain; Celisse, Alain
  • Statistics Surveys, Vol. 4, Issue 0
  • DOI: 10.1214/09-SS054

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


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


Atomic Radii in Crystals
journal, November 1964

  • Slater, J. C.
  • The Journal of Chemical Physics, Vol. 41, Issue 10
  • DOI: 10.1063/1.1725697

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

  • Butt, Sajid; Xu, Wei; He, Wang Q.
  • J. Mater. Chem. A, Vol. 2, Issue 45
  • DOI: 10.1039/C4TA03891F

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

  • Jalem, Randy; Aoyama, Takahiro; Nakayama, Masanobu
  • Chemistry of Materials, Vol. 24, Issue 7
  • DOI: 10.1021/cm3000427

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


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

  • Lee, Soonil; Dursun, Sinan; Duran, Cihangir
  • Journal of Materials Research, Vol. 26, Issue 1
  • DOI: 10.1557/jmr.2010.78

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

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

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

  • Gaultois, Michael W.; Oliynyk, Anton O.; Mar, Arthur
  • APL Materials, Vol. 4, Issue 5
  • DOI: 10.1063/1.4952607

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

  • Ohtaki, Michitaka; Koga, Hisako; Tokunaga, Tsutomu
  • Journal of Solid State Chemistry, Vol. 120, Issue 1
  • DOI: 10.1006/jssc.1995.1384

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


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


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

  • Yang, Xi-Feng; Zhou, Wen-Qian; Hong, Xue-Kun
  • The Journal of Chemical Physics, Vol. 142, Issue 2
  • DOI: 10.1063/1.4904295

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

  • Isayev, Olexandr; Oses, Corey; Toher, Cormac
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15679

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


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


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

  • Isayev, Olexandr; Fourches, Denis; Muratov, Eugene N.
  • Chemistry of Materials, Vol. 27, Issue 3
  • DOI: 10.1021/cm503507h

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

  • Zhou, Jiawei; Liao, Bolin; Qiu, Bo
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 48
  • DOI: 10.1073/pnas.1512328112

Random Forests
journal, January 2001


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

  • Furmanchuk, Al'ona; Agrawal, Ankit; Choudhary, Alok
  • RSC Advances, Vol. 6, Issue 97
  • DOI: 10.1039/C6RA19284J

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