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

Title: Formation enthalpies for transition metal alloys using machine learning

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1361113
Grant/Contract Number:  
SC0008877
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Ubaru, Shashanka, Międlar, Agnieszka, Saad, Yousef, and Chelikowsky, James R. Formation enthalpies for transition metal alloys using machine learning. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.214102.
Ubaru, Shashanka, Międlar, Agnieszka, Saad, Yousef, & Chelikowsky, James R. Formation enthalpies for transition metal alloys using machine learning. United States. doi:10.1103/PhysRevB.95.214102.
Ubaru, Shashanka, Międlar, Agnieszka, Saad, Yousef, and Chelikowsky, James R. Thu . "Formation enthalpies for transition metal alloys using machine learning". United States. doi:10.1103/PhysRevB.95.214102.
@article{osti_1361113,
title = {Formation enthalpies for transition metal alloys using machine learning},
author = {Ubaru, Shashanka and Międlar, Agnieszka and Saad, Yousef and Chelikowsky, James R.},
abstractNote = {},
doi = {10.1103/PhysRevB.95.214102},
journal = {Physical Review B},
number = 21,
volume = 95,
place = {United States},
year = {2017},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.95.214102

Save / Share:

Works referenced in this record:

From Organized High-Throughput Data to Phenomenological Theory using Machine Learning: The Example of Dielectric Breakdown
journal, February 2016


�ber die Berechnung der Austrittsarbeit aus einfachen Materialkonstanten
journal, March 1933

  • Rother, Franz; Bomke, Hans
  • Zeitschrift f�r Physik, Vol. 86, Issue 3-4
  • DOI: 10.1007/BF01343287

Linking length scales via materials informatics
journal, November 2006


Accelerating materials property predictions using machine learning
journal, September 2013

  • Pilania, Ghanshyam; Wang, Chenchen; Jiang, Xun
  • Scientific Reports, Vol. 3, Issue 1
  • DOI: 10.1038/srep02810

High capacity hydrogenstorage materials: attributes for automotive applications and techniques for materials discovery
journal, January 2010

  • Yang, Jun; Sudik, Andrea; Wolverton, Christopher
  • Chem. Soc. Rev., Vol. 39, Issue 2
  • DOI: 10.1039/B802882F

Model predictions for the enthalpy of formation of transition metal alloys
journal, January 1977


A tutorial on support vector regression
journal, August 2004


Data mining for materials: Computational experiments with A B compounds
journal, March 2012


Predicting density functional theory total energies and enthalpies of formation of metal-nonmetal compounds by linear regression
journal, February 2016


Machine learning bandgaps of double perovskites
journal, January 2016

  • Pilania, G.; Mannodi-Kanakkithodi, A.; Uberuaga, B. P.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep19375

Microscopic Basis of Miedema's Empirical Theory of Transition-Metal Compound Formation.
journal, March 1980


Microscopic basis of Miedema's theory of alloy formation
journal, May 1982


Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons
journal, February 2013

  • Teixeira, Ana L.; Leal, João P.; Falcao, Andre O.
  • Journal of Cheminformatics, Vol. 5, Issue 1
  • DOI: 10.1186/1758-2946-5-9

Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides
journal, May 2015

  • Deml, Ann M.; Holder, Aaron M.; O’Hayre, Ryan P.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 10
  • DOI: 10.1021/acs.jpclett.5b00710

Momentum-space formalism for the total energy of solids
journal, November 1979


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Inhomogeneous Electron Gas
journal, November 1964


Informatics-aided bandgap engineering for solar materials
journal, February 2014


Empirical description of the role of electronegativity in alloy formation
journal, August 1973

  • Miedema, A. R.; Boer, F. R. de; Chatel, P. F. de
  • Journal of Physics F: Metal Physics, Vol. 3, Issue 8
  • DOI: 10.1088/0305-4608/3/8/012

Model selection and estimation in regression with grouped variables
journal, February 2006


Cohesion in alloys — fundamentals of a semi-empirical model
journal, April 1980


Materials Informatics
journal, December 2006


Machine learning of molecular electronic properties in chemical compound space
journal, September 2013


Prediction of Quaternary Spinel Oxides as Li-Battery Cathodes: Cation Site Preference, Metal Mixing, Voltage and Phase Stability
journal, January 2014

  • Bhattacharya, Jishnu; Wolverton, C.
  • Journal of The Electrochemical Society, Vol. 161, Issue 9
  • DOI: 10.1149/2.0961409jes

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


Support-vector networks
journal, September 1995

  • Cortes, Corinna; Vapnik, Vladimir
  • Machine Learning, Vol. 20, Issue 3
  • DOI: 10.1007/BF00994018

Nonlinear Component Analysis as a Kernel Eigenvalue Problem
journal, July 1998

  • Schölkopf, Bernhard; Smola, Alexander; Müller, Klaus-Robert
  • Neural Computation, Vol. 10, Issue 5
  • DOI: 10.1162/089976698300017467

Correlation between bulk modulus of ternary intermetallic compounds and atomic properties of their constituent elements
journal, January 2004


LIBSVM: A library for support vector machines
journal, April 2011

  • Chang, Chih-Chung; Lin, Chih-Jen
  • ACM Transactions on Intelligent Systems and Technology, Vol. 2, Issue 3
  • DOI: 10.1145/1961189.1961199

Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si
journal, September 1980


Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

  • Oganov, Artem R.; Glass, Colin W.
  • The Journal of Chemical Physics, Vol. 124, Issue 24
  • DOI: 10.1063/1.2210932

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
journal, June 2010

  • Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav
  • Chemistry of Materials, Vol. 22, Issue 12
  • DOI: 10.1021/cm100795d

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
journal, August 2010


Momentum-space formalism for the total energy of solids
journal, June 1980


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics
journal, January 2014

  • Deml, Ann M.; Stevanović, Vladan; Muhich, Christopher L.
  • Energy & Environmental Science, Vol. 7, Issue 6
  • DOI: 10.1039/c3ee43874k