DOI: 10.1021/cm702327g. Li−Fe−P−O<sub>2</sub> Phase Diagram from First Principles Calculations

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

10.1021/cm702327g

Crossref journal-article

American Chemical Society (ACS)

Chemistry of Materials (316)

Bibliography

Ong, S. P., Wang, L., Kang, B., & Ceder, G. (2008). LiâFeâPâO2 Phase Diagram from First Principles Calculations. Chemistry of Materials, 20(5), 1798â1807.

Authors 4

Shyue Ping Ong (first)
Lei Wang (additional)
Byoungwoo Kang (additional)
Gerbrand Ceder (additional)

References 40 Referenced 717

10.1149/1.1837571 / J. Electrochem. Soc. by Padhi A. K. (1997)
10.1149/1.1396695 / Electrochem. Solid State Lett. by Huang H. (2001)
10.1016/S1293-2558(01)01235-3 / Solid State Sci. by Morcrette M. (2002)
10.1149/1.1544211 / Electrochem. Solid State Lett. by Barker J. (2003)
10.1016/S0378-7753(03)00216-7 / J. Power Sources by Morgan D. (2003)
10.1038/nmat732 / Nat. Mater. by Chung S. Y. (2002)
10.1038/nmat1063 / Nat. Mater. by Herle P. S. (2004)
10.1016/j.ssi.2005.11.003 / Solid State Ionics by Delacourt C. (2006)
10.1021/cm050999v / Chem. Mater. by Islam M. S. (2005)
10.1149/1.2433539 / J. Electrochem. Soc. by Rho Y. H. (2007)
10.1039/B602698B / Faraday Discuss. by Ellis B. (2007)
10.1145/235815.235821 / ACM Trans. Math. Software by Barber C. B. (1996)
Fachinformationszentrum (FIZ) Karlsruhe, Inorganic Crystal Structure Database,http://icsdweb.fiz-karlsruhe.de/, 2007.
10.1103/PhysRevB.59.1758 / Phys. Rev. B by Kresse G. (1999)
10.1103/PhysRevB.54.11169 / Phys. Rev. B by Kresse G. (1996)
10.1103/PhysRevB.70.235121 / Phys. Rev. B by Zhou F. (2004)
{'key': 'ref17/cit17', 'first-page': '767', 'volume': '9', 'author': 'Anisimov V. I.', 'year': '1997', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Anisimov V. I. (1997)
10.1103/PhysRevB.73.195107 / Phys. Rev. B by Wang L. (2006)
10.1021/cm0620943 / Chem. Mater. by Wang L. (2007)
10.1103/PhysRevB.17.2926 / Phys. Rev. B by Sanchez J. M. (1978)
10.1103/PhysRevB.48.748 / Phys. Rev. B by Asta M. (1993)
10.1016/S0927-0256(97)00168-7 / Comput. Mater. Sci. by Kohan A. F. (1998)
10.1103/PhysRevB.49.6327 / Phys. Rev. B by Garbulsky G. D. (1994)
{'key': 'ref24/cit24', 'first-page': '2975', 'volume': '14', 'author': 'Ackland G. J.', 'year': '2002', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Ackland G. J. (2002)
{'key': 'ref25/cit25', 'volume-title': 'NIST-JANAF Thermochemical Tables', 'volume': '12', 'author': 'Chase M. W.', 'year': '1998'} / NIST-JANAF Thermochemical Tables by Chase M. W. (1998)
10.1002/jctb.5000630501 / J. Soc. Chem. Ind., London by Ellingham H. J. T. (1944)
10.1016/0022-1902(68)80109-5 / J. Inorg. Nucl. Chem. by Osterheld R. K. (1968)
{'key': 'ref28/cit28', 'volume-title': 'Phase Diagrams of Binary Iron Alloys', 'author': 'Raghavan V.', 'year': '1989'} / Phase Diagrams of Binary Iron Alloys by Raghavan V. (1989)
10.1016/0025-5408(83)90177-0 / Mater. Res. Bull. by Modaressi A. (1983)
Villars, P. ; Prince, A. ; Okamoto, H. Handbook of Ternary Alloy Phase Diagrams;ASM Int.:Tokyo, 1995; Vol.8, pp10378–10379.
{'key': 'ref31/cit31', 'volume-title': 'Phase Diagrams of Binary Iron Alloys', 'author': 'Okamoto H.', 'year': '1993'} / Phase Diagrams of Binary Iron Alloys by Okamoto H. (1993)
10.1007/BF02646257 / J. Phase Equilib. Diffus. by Sangster J. (1995)
10.1002/zaac.19683610107 / Z. Anorg. Allg. Chem. by Juza R. (1968)
10.1021/cm060433m / Chem. Mater. by Boyanov S. (2006)
10.1038/nmat1335 / Nat. Mater. by Delacourt C. (2005)
10.1016/j.jpowsour.2006.04.086 / J. Power Sources by Kim D. K. (2006)
10.1016/j.elecom.2005.06.019 / Electrochem. Commun. by Belharouak I. (2005)
10.1149/1.1348257 / J. Electrochem. Soc. by Yamada A. (2001)
10.1016/S0926-860X(02)00070-4 / Appl. Catal., A by Miller J. E. (2002)
10.1038/nmat1691 / Nat. Mater. by Fischer C. C. (2006)

Dates

Type	When
Created	17 years, 6 months ago (Feb. 7, 2008, 1:01 a.m.)
Deposited	2 years, 5 months ago (March 16, 2023, 12:47 a.m.)
Indexed	1 day, 16 hours ago (Aug. 21, 2025, 12:45 p.m.)
Issued	17 years, 6 months ago (Feb. 7, 2008)
Published	17 years, 6 months ago (Feb. 7, 2008)
Published Online	17 years, 6 months ago (Feb. 7, 2008)
Published Print	17 years, 5 months ago (March 11, 2008)

Funders 0

None

BibTeX

@article{Ong_2008, title={LiŌłÆFeŌłÆPŌłÆO2 Phase Diagram from First Principles Calculations}, volume={20}, ISSN={1520-5002}, url={http://dx.doi.org/10.1021/cm702327g}, DOI={10.1021/cm702327g}, number={5}, journal={Chemistry of Materials}, publisher={American Chemical Society (ACS)}, author={Ong, Shyue Ping and Wang, Lei and Kang, Byoungwoo and Ceder, Gerbrand}, year={2008}, month=feb, pages={1798ŌĆō1807} }

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      "DOI": "10.1038/nmat1063",
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      "DOI": "10.1016/j.ssi.2005.11.003",
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      "year": "2006",
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      "key": "ref9/cit9",
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      "first-page": "5085",
      "DOI": "10.1021/cm050999v",
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      "author": "Islam M. S.",
      "year": "2005",
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      "key": "ref10/cit10",
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      "DOI": "10.1149/1.2433539",
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      "first-page": "119",
      "DOI": "10.1039/B602698B",
      "volume": "134",
      "author": "Ellis B.",
      "year": "2007",
      "journal-title": "Faraday Discuss."
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    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "469",
      "DOI": "10.1145/235815.235821",
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      "key": "ref13/cit13",
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      "key": "ref14/cit14",
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      "DOI": "10.1103/PhysRevB.59.1758",
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      "author": "Kresse G.",
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      "key": "ref15/cit15",
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      "key": "ref17/cit17",
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    {
      "key": "ref21/cit21",
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      "key": "ref22/cit22",
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      "DOI": "10.1016/S0927-0256(97)00168-7",
      "volume": "9",
      "author": "Kohan A. F.",
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      "key": "ref23/cit23",
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      "first-page": "6327",
      "DOI": "10.1103/PhysRevB.49.6327",
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    {
      "key": "ref24/cit24",
      "first-page": "2975",
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      "author": "Ackland G. J.",
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      "key": "ref25/cit25",
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      "DOI": "10.1002/jctb.5000630501",
      "volume": "63",
      "author": "Ellingham H. J. T.",
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    {
      "key": "ref30/cit30",
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      "key": "ref31/cit31",
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