User menu

First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium

Bibliographic reference Doe, Robert E. ; Persson, Kristin A. ; Hautier, Geoffroy ; Ceder, Gerbrand. First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium. In: Electrochemical and Solid-State Letters, Vol. 12, no.7, p. A125 (2009)
Permanent URL http://hdl.handle.net/2078.1/133829
  1. Armand M., Tarascon J.-M., Building better batteries, 10.1038/451652a
  2. Tarascon J-M., Poizot P., Laruelle S., Grugeon S., Dupont L., 10.1038/35035045
  3. Poizot P., Laruelle S., Grugeon S., Tarascon J.-M., Rationalization of the Low-Potential Reactivity of 3d-Metal-Based Inorganic Compounds toward Li, 10.1149/1.1497981
  4. Pereira N., Klein L. C., Amatucci G. G., The Electrochemistry of Zn[sub 3]N[sub 2] and LiZnN, 10.1149/1.1446079
  5. Amatucci Glenn G., Pereira Nathalie, Fluoride based electrode materials for advanced energy storage devices, 10.1016/j.jfluchem.2006.11.016
  6. Badway F., Cosandey F., Pereira N., Amatucci G. G., Carbon Metal Fluoride Nanocomposites, 10.1149/1.1602454
  7. Badway F., Mansour A. N., Pereira N., Al-Sharab J. F., Cosandey F., Plitz I., Amatucci G. G., Structure and Electrochemistry of Copper Fluoride Nanocomposites Utilizing Mixed Conducting Matrices, 10.1021/cm070421g
  8. Badway F., Pereira N., Cosandey F., Amatucci G. G., Carbon-Metal Fluoride Nanocomposites, 10.1149/1.1596162
  9. Fiordiponti P., Nonaqueous Batteries with BiF[sub 3] Cathodes, 10.1149/1.2131487
  10. Bervas M., Badway F., Klein L. C., Amatucci G. G., Bismuth Fluoride Nanocomposite as a Positive Electrode Material for Rechargeable Lithium Batteries, 10.1149/1.1861040
  11. Bervas M., Mansour A. N., Yoon W.-S., Al-Sharab J. F., Badway F., Cosandey F., Klein L. C., Amatucci G. G., Investigation of the Lithiation and Delithiation Conversion Mechanisms of Bismuth Fluoride Nanocomposites, 10.1149/1.2167951
  12. Doe Robert E., Persson Kristin A., Meng Y. Shirley, Ceder Gerbrand, First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium, 10.1021/cm801105p
  13. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  14. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  15. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  16. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  17. Cao L. F., Xu G. Y., Xie D., Guo M. X., Luo L., Li Z., Wang M. P., Thermal stability of Fe, Co, Ni metal nanoparticles, 10.1002/pssb.200642014
  18. Wang Lei, Maxisch Thomas, Ceder Gerbrand, Oxidation energies of transition metal oxides within theGGA+Uframework, 10.1103/physrevb.73.195107
  19. Fachinformationszentrum (FIZ) Karlsruhe, Inorganic Crystal Structure Database, http://icsdweb.fiz-karlsruhe.de/
  20. Cheetham A. K., Norman N., Hope Håkon, Kjekshus Arne, Klewe Bernt, Powell D. L., The Structures of Yttrium and Bismuth Trifluorides by Neutron Diffraction., 10.3891/acta.chem.scand.28a-0055
  21. Abaouz A., Taoudi A., Laval J.P., Synthesis and Characterization of a MetastableLnTh2F11Series (Ln=La–Lu, Y) with Cationic and Anionic Disorder: Crystal Structure of SmTh2F11, 10.1006/jssc.1997.7327
  22. Fischer Christopher C., Tibbetts Kevin J., Morgan Dane, Ceder Gerbrand, Predicting crystal structure by merging data mining with quantum mechanics, 10.1038/nmat1691
  23. Aydinol M. K., Kohan A. F., Ceder G., Cho K., Joannopoulos J., Ab initiostudy of lithium intercalation in metal oxides and metal dichalcogenides, 10.1103/physrevb.56.1354