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Title: Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1410384
Grant/Contract Number:  
FG02-07ER46433
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 1 Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Ward, Logan, Michel, Kyle, and Wolverton, Chris. Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.063802.
Ward, Logan, Michel, Kyle, & Wolverton, Chris. Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method. United States. doi:10.1103/PhysRevMaterials.1.063802.
Ward, Logan, Michel, Kyle, and Wolverton, Chris. Mon . "Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method". United States. doi:10.1103/PhysRevMaterials.1.063802.
@article{osti_1410384,
title = {Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method},
author = {Ward, Logan and Michel, Kyle and Wolverton, Chris},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.1.063802},
journal = {Physical Review Materials},
number = 6,
volume = 1,
place = {United States},
year = {Mon Nov 27 00:00:00 EST 2017},
month = {Mon Nov 27 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 27, 2018
Publisher's Accepted Manuscript

Citation Metrics:
Cited by: 1 work
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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


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


Ab initiomolecular dynamics for liquid metals
journal, January 1993


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


A profile refinement method for nuclear and magnetic structures
journal, June 1969