skip to main content

DOE PAGESDOE PAGES

Title: First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium

Authors:
; ; ; ; ; ;
Publication Date:
Grant/Contract Number:
AC52-07NA27344
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 94 Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1336969

Nazarov, R., Majevadia, J. S., Patel, M., Wenman, M. R., Balint, D. S., Neugebauer, J., and Sutton, A. P.. First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium. United States: N. p., Web. doi:10.1103/PhysRevB.94.241112.
Nazarov, R., Majevadia, J. S., Patel, M., Wenman, M. R., Balint, D. S., Neugebauer, J., & Sutton, A. P.. First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium. United States. doi:10.1103/PhysRevB.94.241112.
Nazarov, R., Majevadia, J. S., Patel, M., Wenman, M. R., Balint, D. S., Neugebauer, J., and Sutton, A. P.. 2016. "First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium". United States. doi:10.1103/PhysRevB.94.241112.
@article{osti_1336969,
title = {First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α -zirconium},
author = {Nazarov, R. and Majevadia, J. S. and Patel, M. and Wenman, M. R. and Balint, D. S. and Neugebauer, J. and Sutton, A. P.},
abstractNote = {},
doi = {10.1103/PhysRevB.94.241112},
journal = {Physical Review B},
number = 24,
volume = 94,
place = {United States},
year = {2016},
month = {12}
}

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

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

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

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

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993