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

This content will become publicly available on December 23, 2020

Title: Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
  2. Wilton E. Scott Institute for Energy Innovation, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA, Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
  3. Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA, Wilton E. Scott Institute for Energy Innovation, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA, Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1580166
Grant/Contract Number:  
EE0007810
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Guan, Pin-Wen, Houchins, Gregory, and Viswanathan, Venkatasubramanian. Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model. United States: N. p., 2019. Web. doi:10.1063/1.5132332.
Guan, Pin-Wen, Houchins, Gregory, & Viswanathan, Venkatasubramanian. Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model. United States. doi:10.1063/1.5132332.
Guan, Pin-Wen, Houchins, Gregory, and Viswanathan, Venkatasubramanian. Sat . "Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model". United States. doi:10.1063/1.5132332.
@article{osti_1580166,
title = {Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model},
author = {Guan, Pin-Wen and Houchins, Gregory and Viswanathan, Venkatasubramanian},
abstractNote = {},
doi = {10.1063/1.5132332},
journal = {Journal of Chemical Physics},
number = 24,
volume = 151,
place = {United States},
year = {2019},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 23, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Surface Restructuring of Nickel Sulfide Generates Optimally Coordinated Active Sites for Oxygen Reduction Catalysis
journal, November 2017


Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction
journal, July 2016

  • Deshpande, Siddharth; Kitchin, John R.; Viswanathan, Venkatasubramanian
  • ACS Catalysis, Vol. 6, Issue 8
  • DOI: 10.1021/acscatal.6b00509

High-Dimensional Materials and Process Optimization Using Data-Driven Experimental Design with Well-Calibrated Uncertainty Estimates
journal, July 2017

  • Ling, Julia; Hutchinson, Maxwell; Antono, Erin
  • Integrating Materials and Manufacturing Innovation, Vol. 6, Issue 3
  • DOI: 10.1007/s40192-017-0098-z

Thermal expansion, diffusion and melting of Li 2 O using a compact forcefield derived from ab initio molecular dynamics
journal, September 2014

  • Asahi, Ryoji; Freeman, Clive M.; Saxe, Paul
  • Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 7
  • DOI: 10.1088/0965-0393/22/7/075009

Calculations of thermophysical properties of cubic carbides and nitrides using the Debye–Grüneisen model
journal, February 2007


Elastic Properties of Al2O3 and Si3N4 Matrix Composites with SiC Whisker Reinforcement
journal, April 1992


Bayesian strategies for uncertainty quantification of the thermodynamic properties of materials
journal, September 2019


Thermal expansion of lithium oxide
journal, June 1982


The atomic simulation environment—a Python library for working with atoms
journal, June 2017

  • Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob
  • Journal of Physics: Condensed Matter, Vol. 29, Issue 27
  • DOI: 10.1088/1361-648x/aa680e

First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys
journal, February 2017


Asymptotic Theory of Certain "Goodness of Fit" Criteria Based on Stochastic Processes
journal, June 1952

  • Anderson, T. W.; Darling, D. A.
  • The Annals of Mathematical Statistics, Vol. 23, Issue 2
  • DOI: 10.1214/aoms/1177729437

Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries
journal, February 2006

  • Kang, Kisuk; Shirley Meng, Ying; Breger, Julien
  • Science, Vol. 311, Issue 5763, p. 977-980
  • DOI: 10.1126/science.1122152

Designing high-performance layered thermoelectric materials through orbital engineering
journal, March 2016

  • Zhang, Jiawei; Song, Lirong; Madsen, Georg K. H.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10892

Quantifying Confidence in DFT-Predicted Surface Pourbaix Diagrams of Transition-Metal Electrode–Electrolyte Interfaces
journal, September 2018


Chemical accuracy for the van der Waals density functional
journal, December 2009

  • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
  • DOI: 10.1088/0953-8984/22/2/022201

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
journal, June 2010


Thermodynamic properties of the alkali metals
journal, August 1955

  • Evans, William H.; Jacobson, Rosemary; Munson, Thomas R.
  • Journal of Research of the National Bureau of Standards, Vol. 55, Issue 2
  • DOI: 10.6028/jres.055.010

Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution
journal, August 2018

  • Sumaria, Vaidish; Krishnamurthy, Dilip; Viswanathan, Venkatasubramanian
  • ACS Catalysis, Vol. 8, Issue 10
  • DOI: 10.1021/acscatal.8b01432

Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes
journal, January 2019

  • Parks, Holden L.; McGaughey, Alan. J. H.; Viswanathan, Venkatasubramanian
  • The Journal of Physical Chemistry C, Vol. 123, Issue 7
  • DOI: 10.1021/acs.jpcc.8b11689

Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions
journal, January 2018

  • Krishnamurthy, Dilip; Sumaria, Vaidish; Viswanathan, Venkatasubramanian
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 3
  • DOI: 10.1021/acs.jpclett.7b02895

Quantifying confidence in density functional theory predictions of magnetic ground states
journal, October 2017


Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite
journal, December 1995


Thermal expansion of magnesium and temperature variation of negative second moment of its frequency spectrum
journal, August 1981


Thermodynamical properties of solids from microscopic theory: applications to MgF and AlO
journal, September 1996


Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations
journal, February 2008


Thermal properties of aluminum oxide from 0 to 1200 K
journal, August 1956

  • Furukawa, George T.; Douglas, Thomas B.; McCoskey, Robert E.
  • Journal of Research of the National Bureau of Standards, Vol. 57, Issue 2
  • DOI: 10.6028/jres.057.008