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

Title: Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1430563
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 3; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Gunda, N. S. Harsha, Puchala, Brian, and Van der Ven, Anton. Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.033604.
Gunda, N. S. Harsha, Puchala, Brian, & Van der Ven, Anton. Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods. United States. doi:10.1103/PhysRevMaterials.2.033604.
Gunda, N. S. Harsha, Puchala, Brian, and Van der Ven, Anton. Fri . "Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods". United States. doi:10.1103/PhysRevMaterials.2.033604.
@article{osti_1430563,
title = {Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods},
author = {Gunda, N. S. Harsha and Puchala, Brian and Van der Ven, Anton},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.033604},
journal = {Physical Review Materials},
number = 3,
volume = 2,
place = {United States},
year = {Fri Mar 30 00:00:00 EDT 2018},
month = {Fri Mar 30 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 30, 2019
Publisher's Accepted Manuscript

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Superior Electrode Performance of Nanostructured Mesoporous TiO2 (Anatase) through Efficient Hierarchical Mixed Conducting Networks
journal, August 2007

  • Guo, Y.-G.; Hu, Y.-S.; Sigle, W.
  • Advanced Materials, Vol. 19, Issue 16, p. 2087-2091
  • DOI: 10.1002/adma.200602828

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


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

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Ab initiomolecular dynamics for liquid metals
journal, January 1993


High Lithium Electroactivity of Nanometer-Sized Rutile TiO2
journal, June 2006

  • Hu, Y.-S.; Kienle, L.; Guo, Y.-G.
  • Advanced Materials, Vol. 18, Issue 11, p. 1421-1426
  • DOI: 10.1002/adma.200502723

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994