Lattice dynamics, thermodynamics and elastic properties of monoclinic Li 2CO 3 from density functional theory

Acta Materialia

Volumn 60, Issue 13-14, 2012, Pages 5204-5216

  Shang, Shun Li ^a   Hector Jr , Louis G ^b   Shi, Siqi ^c   Qi, Yue ^b   Wang, Yi ^a   Liu, Zi Kiu ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b GENERAL MOTORS CORPORATION   (United States)

^c Brown University   (United States)

Author keywords

Elasticity; First principles calculations; Li 2CO 3; Phonon; Thermodynamics

Indexed keywords

CRITICAL COMPONENT; DENSITY FUNCTIONAL THEORIES (DFT); DFT STUDY; ELASTIC PROPERTIES; ELASTICITY TENSOR; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FINITE TEMPERATURES; FIRST-PRINCIPLES CALCULATION; FORCE CONSTANTS; HEXAGONAL PHASE; HIGH TEMPERATURE; ISOBARIC HEAT CAPACITY; LEAST-SQUARES APPROACH; LI-ION BATTERIES; PASSIVATING FILMS; PHONON DISPERSIONS; POLAR COMPOUNDS; POLY-CRYSTALLINE BULK; SOLID ELECTROLYTE INTERPHASE; SPLITTINGS; STRESS TENSORS; TEMPERATURE VARIATION; VIBRATIONAL INSTABILITIES; YOUNG'S MODULUS;

CALCULATIONS; ELASTICITY; ELECTROCHEMICAL CELLS; LATTICE VIBRATIONS; PHONONS; SOLID ELECTROLYTES; SOLIDS; TENSORS; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 84864075056     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2012.06.006     Document Type: Article

References (72)

1. J.M. Tarascon, and M. Armand Nature 414 2001 359
2. S.L. Shang, Y. Wang, Z.G. Mei, X.D. Hui, and Z.K. Liu J Mater Chem 22 2012 1142
3. R. Baddour-Hadjean, and J.P. Pereira-Ramos Chem Rev 110 2010 1278
4. C.K. Chan, R. Ruffo, S.S. Hong, and Y. Cui J Power Sources 189 2009 1132
5. Y.C. Chen, C.Y. Ouyang, L.J. Song, and Z.L. Sun J Phys Chem C 115 2011 7044
6. H. Iddir, and L.A. Curtiss J Phys Chem C 114 2010 20903
7. M. Winter, G.H. Wrodnigg, J.O. Besenhard, W. Biberacher, and P. Novak J Electrochem Soc 147 2000 2427
8. C.K. Chan, H.L. Peng, G. Liu, K. McIlwrath, X.F. Zhang, and R.A. Huggins Nat Nanotechnol 3 2008 31
9. X. Xiao, P. Lu, and D. Ahn Adv Mater 23 2011 3911
10. L.A. Riley, A.S. Cavanagh, S.M. George, S.-H. Lee, and A.C. Dillon Electrochem Solid State Lett 14 2011 A29
11. J. Shim, R. Kostecki, T. Richardson, X. Song, and K.A. Striebel J Power Sources 112 2002 222
12. M. Dolle, S. Grugeon, B. Beaudoin, L. Dupont, and J.M. Tarascon J Power Sources 97-8 2001 104
13. P. Verma, P. Maire, and P. Novak Electrochim Acta 55 2010 6332
14. M.H. Brooker, and J.B. Bates J Chem Phys 54 1971 4788
15. J.B. Bates, G.E. Boyd, M.H. Brooker, and A.S. Quist J Phys Chem 76 1972 1565
16. Y. Hase, and I.V.P. Yoshida Spectroc Acta Pt A 35 1979 377
17. Y. Hase, and I.V.P. Yoshida Spectroc Acta Pt A 35 1979 379
18. N. Koura, S. Kohara, K. Takeuchi, S. Takahashi, L.A. Curtiss, and M. Grimsditch J Mol Struct 382 1996 163
19. Y. Duan, and D.C. Sorescu Phys Rev B 79 2009 014301
20. A. van de Walle, and G. Ceder Rev Mod Phys 74 2002 11
21. K. Parlinski, Z.Q. Li, and Y. Kawazoe Phys Rev Lett 78 1997 4063
22. L.G. Hector Jr., and J.F. Herbst J Phys Conden Matter 20 2008 064229
23. O.L.I. Brown, and W.M. Latimer J Am Chem Soc 58 1936 2228
24. L. Kourkova, and G. Sadovska Thermochimica Acta 452 2007 80
25. G. Simmons, and H. Wang Single crystal elastic constants and calculated aggregate properties 1971 MIT Press Cambridge, MA
26. Y. Wang, J.J. Wang, W.Y. Wang, Z.G. Mei, S.L. Shang, and L.Q. Chen J Phys Conden Matter 22 2010 202201
27. Parlinski K. Software PHONON as implemented in MedeA 2.8. Angel Fire, NM: Materials Design; 2008.
28. Y. Idemoto, J.W. Richardson, N. Koura, S. Kohara, and C.K. Loong J Phys Chem Solid 59 1998 363
29. G. Kresse, and J. Furthmuller Phys Rev B 54 1996 11169
30. G. Kresse, and J. Furthmuller Comput Mater Sci 6 1996 15
31. G. Kresse, and D. Joubert Phys Rev B 59 1999 1758
32. J.P. Perdew, K. Burke, and M. Ernzerhof Phys Rev Lett 77 1996 3865
33. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, and L.A. Constantin Phys Rev Lett 100 2008 136406
34. J.P. Perdew, and A. Zunger Phys Rev B 23 1981 5048
35. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, and D.J. Singh Phys Rev B 46 1992 6671
36. Y. Qi, H. Guo, L.G. Hector Jr., and A. Timmons J Electrochem Soc 157 2010 A558
37. R. Armiento, and A.E. Mattsson Phys Rev B 72 2005 085108
38. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys Rev B 49 1994 16223
39. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi Rev Mod Phys 73 2001 515
40. Y.Y. Zhao, K.T.E. Chua, C.K. Gan, J. Zhang, B. Peng, and Z.P. Peng Phys Rev B 84 2011 205330
41. L.G. Hector Jr., J.F. Herbst, W. Wolf, P. Saxe, and G. Kresse Phys Rev B 76 2007 014121
42. Y. Wang, J.E. Saal, J.J. Wang, A. Saengdeejing, S.L. Shang, and L.Q. Chen Phys Rev B 82 2010 081104
43. Y. Wang, J.J. Wang, J.E. Saal, S.L. Shang, L.Q. Chen, and Z.K. Liu Phys Rev B 82 2010 172503
44. Z.G. Mei, Y. Wang, S.L. Shang, and Z.K. Liu Inorg Chem 50 2011 6996
45. S.L. Shang, L.G. Hector Jr., Y. Wang, H. Zhang, and Z.K. Liu J Phys Conden Matter 21 2009 246001
46. S. Ganeshan, L.G. Hector Jr., and Z.K. Liu Comput Mater Sci 50 2010 301
47. S.L. Shang, Y. Wang, and Z.K. Liu Phys Rev B 75 2007 024302
48. Y. Wang, Z.K. Liu, and L.Q. Chen Acta Mater 52 2004 2665
49. S.L. Shang, Y. Wang, D.E. Kim, and Z.K. Liu Comput Mater Sci 47 2010 1040
50. J. Wrobel, L.G. Hector Jr., W. Wolf, S.L. Shang, and Z.K. Liu J Alloys Compd 512 2012 296
51. M. Born, and K. Huang Dynamical theory of crystal lattices 1954 Clarendon Press Oxford
52. D.C. Wallace Thermodynamics of crystals 1998 Dover Publications New York
53. Y. Le Page, and P. Saxe Phys Rev B 63 2001 174103
54. Y. Le Page, and P. Saxe Phys Rev B 65 2002 104104
55. L.G. Hector Jr., J.F. Herbst, and T.W. Capehart J Alloys Compd 353 2003 74
56. Y. Qi, and L.G. Hector Jr. Appl Phys Lett 90 2007 081922
57. B. Minisini, J. Roetting, and F. Tsobnang Comput Mater Sci 43 2008 812
58. M. Bruno, and M. Prencipe Surf Sci 601 2007 3012
59. M.I. Aroyo, A. Kirov, C. Capillas, J.M. Perez-Mato, and H. Wondratschek Acta Crystallogr A 62 2006 115
60. B. Silvi, and A. Savin Nature 371 1994 683
61. P. Pasierb, R. Gajerski, M. Rokita, and M. Rekas Physica B 304 2001 463
62. Z.K. Liu J Phase Equilib Diff 30 2009 517
63. Q. Liu, and R.A. Lange Contrib Mineral Petrol 146 2003 370
64. S.L. Shang, Y. Wang, and Z.K. Liu Appl Phys Lett 90 2007 101909
65. K.H. Michel, and B. Verberck Phys Status Solidi B 245 2008 2177
66. A. Bosak, J. Serrano, M. Krisch, K. Watanabe, T. Taniguchi, and H. Kanda Phys Rev B 73 2006 041402
67. S. Ganeshan, S.L. Shang, Y. Wang, and Z.K. Liu Acta Mater 57 2009 3876
68. R. Hill Proc Phys Soc London Sec A 65 1952 349
69. S.F. Pugh Philos Mag 45 1954 823
70. S.I. Ranganathan, and M. Ostoja-Starzewski Phys Rev Lett 101 2008 055504
71. S.L. Shang, A. Saengdeejing, Z.G. Mei, D.E. Kim, H. Zhang, and S. Ganeshan Comput Mater Sci 48 2010 813
72. S.L. Shang, G. Sheng, Y. Wang, L.Q. Chen, and Z.K. Liu Phys Rev B 80 2009 052102