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

Ward, Logan; Michel, Kyle; Wolverton, Chris

doi:10.1103/PhysRevMaterials.1.063802

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

Journal Article · Mon Nov 27 00:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.063802· OSTI ID:1410384

Ward, Logan; Michel, Kyle; Wolverton, Chris

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-07ER46433

OSTI ID:: 1410384

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Vol. 1 Journal Issue: 6; ISSN 2475-9953

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 17 works

Citation information provided by
Web of Science

References (57)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Syntheses and crystal structures of trigonal rare-earth dioxymonocyanamides, Ln ₂ O ₂ CN ₂ ( Ln =Dy, Ho, Er, Tm, Yb) Li, Min; Yuan, Wenxia; Wang, Jingfang Powder Diffraction, Vol. 22, Issue 1 https://doi.org/10.1154/1.2424475	journal	March 2007
Single crystal growth of CeTAl3 (T = Cu, Ag, Au, Pd and Pt) Franz, C.; Senyshyn, A.; Regnat, A. Journal of Alloys and Compounds, Vol. 688 https://doi.org/10.1016/j.jallcom.2016.07.071	journal	December 2016
Crystal structure prediction from first principles Woodley, Scott M.; Catlow, Richard Nature Materials, Vol. 7, Issue 12 https://doi.org/10.1038/nmat2321	journal	December 2008
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Reinvestigation of Li ₂ MnO ₃ Structure: Electron Diffraction and High Resolution TEM Boulineau, A.; Croguennec, L.; Delmas, C. Chemistry of Materials, Vol. 21, Issue 18 https://doi.org/10.1021/cm900998n	journal	September 2009
Ab initio random structure searching Pickard, Chris J.; Needs, R. J. Journal of Physics: Condensed Matter, Vol. 23, Issue 5 https://doi.org/10.1088/0953-8984/23/5/053201	journal	January 2011
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C. Advanced Materials, Vol. 19, Issue 20 https://doi.org/10.1002/adma.200700843	journal	September 2007
Lithium-Ion Cathode/Coating Pairs for Transition Metal Containment Snydacker, David H.; Aykol, Muratahan; Kirklin, Scott Journal of The Electrochemical Society, Vol. 163, Issue 9 https://doi.org/10.1149/2.1101609jes	journal	January 2016
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
4f-conduction electron hybridization in ternary CeTMAl compounds Schank, C.; Jährling, F.; Luo, L. Journal of Alloys and Compounds, Vol. 207-208 https://doi.org/10.1016/0925-8388(94)90234-8	journal	June 1994
Ion exchange reactions of NaSbO3 and morphotropic series MSbO3 Nalbandyan, Vladimir Babkenovich; Avdeev, Maxim; Pospelov, Andrey Aleksandrovich Solid State Sciences, Vol. 8, Issue 12 https://doi.org/10.1016/j.solidstatesciences.2006.05.017	journal	December 2006
The Crystal Structure of the Double Lithium Antimony(V)oxide LiSbO3. Edstrand, Maja; Ingri, Nils; Bonnichsen, Roger Acta Chemica Scandinavica, Vol. 8 https://doi.org/10.3891/acta.chem.scand.08-1021	journal	January 1954
Crystal structure prediction via particle-swarm optimization Wang, Yanchao; Lv, Jian; Zhu, Li Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094116	journal	September 2010
R values in analysis of powder diffraction data using Rietveld refinement Jansen, E.; Schäfer, W.; Will, G. Journal of Applied Crystallography, Vol. 27, Issue 4 https://doi.org/10.1107/S0021889893012348	journal	August 1994
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
Revisiting the revised Ag-Pt phase diagram Hart, Gus L. W.; Nelson, Lance J.; Vanfleet, Richard R. Acta Materialia, Vol. 124 https://doi.org/10.1016/j.actamat.2016.10.053	journal	February 2017
Syntheses and Crystal Structures of Trigonal Rare-Earth Dioxymonocyanamides,Ln2O2CN2(Ln= Ce, Pr, Nd, Sm, Eu, Gd) Hashimoto, Yasuhiro; Takahashi, Masao; Kikkawa, Shinichi Journal of Solid State Chemistry, Vol. 125, Issue 1 https://doi.org/10.1006/jssc.1996.0261	journal	August 1996
Crystallography Open Database – an open-access collection of crystal structures Gražulis, Saulius; Chateigner, Daniel; Downs, Robert T. Journal of Applied Crystallography, Vol. 42, Issue 4 https://doi.org/10.1107/S0021889809016690	journal	May 2009
Superconductivity in the iron selenide $K_{x} {Fe}_{2} {Se}_{2}$ $(0 \leq x \leq 1.0)$ Guo, Jiangang; Jin, Shifeng; Wang, Gang Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.180520	journal	November 2010
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Growth of Rare Earth Scheelites by the Flux Method Schieber, Michael M. Inorganic Chemistry, Vol. 4, Issue 5 https://doi.org/10.1021/ic50027a040	journal	May 1965
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
XtalOpt: An open-source evolutionary algorithm for crystal structure prediction Lonie, David C.; Zurek, Eva Computer Physics Communications, Vol. 182, Issue 2 https://doi.org/10.1016/j.cpc.2010.07.048	journal	February 2011
Unraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search Kinaci, Alper; Narayanan, Badri; Sen, Fatih G. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep34974	journal	November 2016
X-ray diffraction data-assisted structure searches Gao, Pengyue; Tong, Qunchao; Lv, Jian Computer Physics Communications, Vol. 213 https://doi.org/10.1016/j.cpc.2016.11.007	journal	April 2017
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials Oganov, A. R.; Ma, Y.; Lyakhov, A. O. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.13	journal	January 2010
Single-crystal structure determination and infrared reflectivity study of the Li2CaHfF8 scheelite Ayala, A. P.; Paschoal, C. W. A.; Gesland, J-Y Journal of Physics: Condensed Matter, Vol. 14, Issue 22 https://doi.org/10.1088/0953-8984/14/22/303	journal	May 2002
A2B′B″O6 perovskites: A review Vasala, Sami; Karppinen, Maarit Progress in Solid State Chemistry, Vol. 43, Issue 1-2 https://doi.org/10.1016/j.progsolidstchem.2014.08.001	journal	May 2015
A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials Tipton, William W.; Hennig, Richard G. Journal of Physics: Condensed Matter, Vol. 25, Issue 49 https://doi.org/10.1088/0953-8984/25/49/495401	journal	November 2013
A hybrid computational–experimental approach for automated crystal structure solution Meredig, Bryce; Wolverton, C. Nature Materials, Vol. 12, Issue 2 https://doi.org/10.1038/nmat3490	journal	November 2012
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155208	journal	April 2012
Covalent radii revisited Cordero, Beatriz; Gómez, Verónica; Platero-Prats, Ana E. Dalton Transactions, Issue 21 https://doi.org/10.1039/b801115j	journal	January 2008
Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data Lanning, Oliver J.; Habershon, Scott; Harris, Kenneth D. M. Chemical Physics Letters, Vol. 317, Issue 3-5 https://doi.org/10.1016/S0009-2614(99)01366-4	journal	February 2000
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Correction of intensities for preferred orientation in powder diffractometry: application of the March model Dollase, W. A. Journal of Applied Crystallography, Vol. 19, Issue 4 https://doi.org/10.1107/S0021889886089458	journal	August 1986
Three new crystal structures in the Na–Pb system: solving structures without additional experimental input Ward, Logan; Michel, Kyle; Wolverton, Chris Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 5 https://doi.org/10.1107/S2053273315012516	journal	August 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
X-Ray Investigations of Ammines of Alkaline Earth Metal Halides. I. The Structures of CaCl2(NH3)8, CaCl2(NH3)2 and the Decomposition Product CaClOH. Westman, Sven; Werner, Per-Erik; Schuler, Thomas Acta Chemica Scandinavica, Vol. 35a https://doi.org/10.3891/acta.chem.scand.35a-0467	journal	January 1981
High-throughput computational search for strengthening precipitates in alloys Kirklin, S.; Saal, James E.; Hegde, Vinay I. Acta Materialia, Vol. 102 https://doi.org/10.1016/j.actamat.2015.09.016	journal	January 2016
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research Hafner, Jürgen; Wolverton, Christopher; Ceder, Gerbrand MRS Bulletin, Vol. 31, Issue 9 https://doi.org/10.1557/mrs2006.174	journal	September 2006
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
Crystal and Magnetic Structures of the Oxide Sulfides CaCoSO and BaCoSO Salter, Edward J. T.; Blandy, Jack N.; Clarke, Simon J. Inorganic Chemistry, Vol. 55, Issue 4 https://doi.org/10.1021/acs.inorgchem.5b02615	journal	January 2016
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
Combined method for ab initio structure solution from powder diffraction data Putz, H.; Schön, J. C.; Jansen, M. Journal of Applied Crystallography, Vol. 32, Issue 5 https://doi.org/10.1107/S0021889899006615	journal	October 1999
A profile refinement method for nuclear and magnetic structures Rietveld, H. M. Journal of Applied Crystallography, Vol. 2, Issue 2, p. 65-71 https://doi.org/10.1107/S0021889869006558	journal	June 1969
Crystal structure prediction using the minima hopping method Amsler, Maximilian; Goedecker, Stefan The Journal of Chemical Physics, Vol. 133, Issue 22 https://doi.org/10.1063/1.3512900	journal	December 2010
FOX , `free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction Favre-Nicolin, Vincent; Černý, Radovan Journal of Applied Crystallography, Vol. 35, Issue 6 https://doi.org/10.1107/S0021889802015236	journal	November 2002
Y3NiAl3Ge2, a quaternary substitution variant of the hexagonal Fe2P type Zhao, J. T.; Parthé, E. Acta Crystallographica Section C Crystal Structure Communications, Vol. 46, Issue 12 https://doi.org/10.1107/S0108270190005194	journal	December 1990
FOX : A friendly tool to solve nonmolecular structures from powder diffraction Černý, Radovan; Favre-Nicolin, Vincent Powder Diffraction, Vol. 20, Issue 4 https://doi.org/10.1154/1.2135314	journal	December 2005
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav Chemistry of Materials, Vol. 22, Issue 12 https://doi.org/10.1021/cm100795d	journal	June 2010
Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally Chen, Hailong; Hautier, Geoffroy; Jain, Anubhav Chemistry of Materials, Vol. 24, Issue 11 https://doi.org/10.1021/cm203243x	journal	May 2012
A Monte Carlo approach to crystal structure determination from powder diffraction data Brodski, V.; Peschar, R.; Schenk, H. Journal of Applied Crystallography, Vol. 36, Issue 2 https://doi.org/10.1107/S0021889802023208	journal	March 2003

Similar Records

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

Journal Article · Wed Nov 01 00:00:00 EDT 2017 · Physical Review Materials · OSTI ID:1410384

Ward, Logan; Michel, Kyle; Wolverton, Chris

A method for automated determination of the crystal structures from X-ray powder diffraction data

Journal Article · Mon May 15 00:00:00 EDT 2006 · Crystallography Reports · OSTI ID:1410384

Hofmann, D W. M.,

Crystal structure, energetics, and phase stability of strengthening precipitates in Mg alloys: A first-principles study

Journal Article · Mon Oct 01 00:00:00 EDT 2018 · Acta Materialia · OSTI ID:1410384

Wang, Dongshu; Amsler, Maximilian; Hegde, Vinay I.; +5 more

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

Citation Formats

References (57)

Similar Records

Related Subjects