SCOPUS 정보 검색 플랫폼

Journal of Physical Chemistry C

Volumn 113, Issue 32, 2009, Pages 14507-14511

Andradite-uvarovite solid solutions. An ab initio all-electron quantum mechanical simulation with the CRYSTAL06 code

(4) Meyer, A a D'Arco, Ph b Orlando, R c Dovesi, R a

a UNIVERSITY OF TURIN (Italy)

b SORBONNE UNIVERSITÉ (France)

c UNIVERSITY OF EASTERN PIEDMONT (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; CELL PARAMETER; CR ATOMS; ENDMEMBERS; EXCESS ENERGY; EXCESS VOLUME; FE ATOMS; FERROMAGNETIC PHASIS; FRACTIONAL COORDINATES; GAUSSIANS; GEOMETRICAL CONFIGURATIONS; LATTICE PARAMETERS; QUANTUM MECHANICAL; QUANTUM MECHANICAL SIMULATIONS; THERMODYNAMIC FUNCTIONS; VIBRATIONAL CONTRIBUTIONS;

ATOMS; CALCIUM; CELL MEMBRANES; CHROMIUM; CRYSTALLIZATION; SILICATE MINERALS; SOLID SOLUTIONS; SOLIDIFICATION;

GARNETS;

EID: 68749112603 PISSN: 19327447 EISSN: 19327455 Source Type: Journal
DOI: 10.1021/jp903654w Document Type: Article

Times cited : (13)

References (70)

1
- 85040955804
- John Wiley: New York
- Deer, W.; Howie, R.; Zussman, J. An introduction to the rock forming minerals; John Wiley: New York, 1992.
- (1992) An introduction to the rock forming minerals
- Deer, W.¹ Howie, R.² Zussman, J.³

2
- 0028794251
- Pavese, A.; Artioli, G.; Prencipe, M. Am. Mineral. 1995, 80, 457-464.
- (1995) Am. Mineral , vol.80 , pp. 457-464
- Pavese, A.¹ Artioli, G.² Prencipe, M.³

3
- 0000115446
- Bass, D. J. J. Geophys. Res. 1986, 91, 7505-7516.
- (1986) J. Geophys. Res , vol.91 , pp. 7505-7516
- Bass, D.J.¹

4
- 0033029832
- Conrad, P.; Zha, C.; Mao, H.; Hemley, R. Am. Mineral. 1999, 84, 374-383.
- (1999) Am. Mineral , vol.84 , pp. 374-383
- Conrad, P.¹ Zha, C.² Mao, H.³ Hemley, R.⁴

5
- 0000791571
- Hofmeister, A. M.; Chopelas, A. Phys. Chem. Miner. 1991, 17, 503-526.
- (1991) Phys. Chem. Miner , vol.17 , pp. 503-526
- Hofmeister, A.M.¹ Chopelas, A.²

6
- 29544435365
- Chopelas, A. Phys. Chem. Miner. 2005, 32, 525-530.
- (2005) Phys. Chem. Miner , vol.32 , pp. 525-530
- Chopelas, A.¹

7
- 0035448595
- Mittal, R.; Chaplot, S.; Choundry, N. Phys. Rev. B 2001, 64, 094302.
- (2001) Phys. Rev. B , vol.64 , pp. 094302
- Mittal, R.¹ Chaplot, S.² Choundry, N.³

8
- 0027444354
- Armbruster, T.; Geiger, C. A. Eur. J. Mineral. 1993, 5, 59-71.
- (1993) Eur. J. Mineral , vol.5 , pp. 59-71
- Armbruster, T.¹ Geiger, C.A.²

9
- 0026289718
- Hofmeister, A. M.; Chopelas, A. Am. Mineral. 1991, 76, 880-891.
- (1991) Am. Mineral , vol.76 , pp. 880-891
- Hofmeister, A.M.¹ Chopelas, A.²

10
- 17644400143
- Klemme, S.; van Miltenburg, J. C.; Javorsky, P.; Wastin, F. Am. Mineral. 2005, 90, 663-666.
- (2005) Am. Mineral , vol.90 , pp. 663-666
- Klemme, S.¹ van Miltenburg, J.C.² Javorsky, P.³ Wastin, F.⁴

11
- 0001601585
- White, W. B.; Moore, R. K. Am. Mineral. 1972, 57, 1692-1710.
- (1972) Am. Mineral , vol.57 , pp. 1692-1710
- White, W.B.¹ Moore, R.K.²

12
- 0000877041
- Plakhty, V.; Golosovsky, I.; Gukasov, A.; Smirnov, O.; Brueckel, T.; Dorner, B.; Burlet, P. Z. Phys. B 1993, 92, 443-449.
- (1993) Z. Phys. B , vol.92 , pp. 443-449
- Plakhty, V.¹ Golosovsky, I.² Gukasov, A.³ Smirnov, O.⁴ Brueckel, T.⁵ Dorner, B.⁶ Burlet, P.⁷

13
- 17044383814
- Pascale, F.; Zicovich-Wilson, C. M.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R. J. Phys. Chem. B 2005, 109, 6146-6152.
- (2005) J. Phys. Chem. B , vol.109 , pp. 6146-6152
- Pascale, F.¹ Zicovich-Wilson, C.M.² Orlando, R.³ Roetti, C.⁴ Ugliengo, P.⁵ Dovesi, R.⁶

14
- 26844433570
- Pascale, F.; Catti, M.; Damin, A.; Orlando, R.; Saunders, V. R.; Dovesi, R. J. Phys. Chem. B 2005, 109, 18522-18527.
- (2005) J. Phys. Chem. B , vol.109 , pp. 18522-18527
- Pascale, F.¹ Catti, M.² Damin, A.³ Orlando, R.⁴ Saunders, V.R.⁵ Dovesi, R.⁶

15
- 50149088807
- Zicovich-Wilson, C. M.; Torres, F. J.; Pascale, F.; Valenzano, L.; Orlando, R. J. Comput. Chem. 2008, 29, 2268-2278.
- (2008) J. Comput. Chem , vol.29 , pp. 2268-2278
- Zicovich-Wilson, C.M.¹ Torres, F.J.² Pascale, F.³ Valenzano, L.⁴ Orlando, R.⁵

16
- 68749113342
- Online early access, DOI 10.1007/s00269-009-0287-1
- Valenzano, L.; Meyer, A.; Demichelis, R.; Civalleri, B.; Dovesi, R. Phys. Chem. Min. [Online early access]. DOI 10.1007/s00269-009-0287-1.
- Phys. Chem. Min
- Valenzano, L.¹ Meyer, A.² Demichelis, R.³ Civalleri, B.⁴ Dovesi, R.⁵

17
- 0031777747
- Kolesov, B.; Geiger, C. A. Phys. Chem. Miner. 1998, 25, 142-151.
- (1998) Phys. Chem. Miner , vol.25 , pp. 142-151
- Kolesov, B.¹ Geiger, C.A.²

18
- 0034453244
- Kolesov, B.; Geiger, C. A. Phys. Chem. Miner. 2000, 27, 645-649.
- (2000) Phys. Chem. Miner , vol.27 , pp. 645-649
- Kolesov, B.¹ Geiger, C.A.²

19
- 68749097759
- in press
- Meyer, A.; Pascale, F.; Zicovich-Wilson, C. M.; Dovesi, R. Int. J. Quantum Chem., in press.
- Int. J. Quantum Chem
- Meyer, A.¹ Pascale, F.² Zicovich-Wilson, C.M.³ Dovesi, R.⁴

20
- 0000045748
- Rickwood, P. C. Contrib. Mineral. Petrol. 1968, 18, 175-198.
- (1968) Contrib. Mineral. Petrol , vol.18 , pp. 175-198
- Rickwood, P.C.¹

21
- 0029476370
- Merli, M.; Callegari, A.; Cannillo, E.; Caucia, F.; Leona, M.; Oberti, R.; Ungaretti, L. Eur. J. Mineral. 1995, 7, 1239-1249.
- (1995) Eur. J. Mineral , vol.7 , pp. 1239-1249
- Merli, M.¹ Callegari, A.² Cannillo, E.³ Caucia, F.⁴ Leona, M.⁵ Oberti, R.⁶ Ungaretti, L.⁷

22
- 0001760010
- Geiger, C. A.; Winkler, B.; Langer, K. Mineral. Mag. 1989, 53, 231-237.
- (1989) Mineral. Mag , vol.53 , pp. 231-237
- Geiger, C.A.¹ Winkler, B.² Langer, K.³

23
- 0029768608
- Hofmeister, A. M.; Fagan, T. J.; Campbell, K. M.; Schaal, R. B. Am. Mineral. 1996, 81, 418-428.
- (1996) Am. Mineral , vol.81 , pp. 418-428
- Hofmeister, A.M.¹ Fagan, T.J.² Campbell, K.M.³ Schaal, R.B.⁴

24
- 0000213832
- Isaak, G. G.; Graham, E. K. J. Geophys. Res. 1976, 81, 2483-2489.
- (1976) J. Geophys. Res , vol.81 , pp. 2483-2489
- Isaak, G.G.¹ Graham, E.K.²

25
- 0000901580
- Isaak, D. G.; Anderson, O. L.; Oda, H. Phys. Chem. Miner. 1992, 19, 106-120.
- (1992) Phys. Chem. Miner , vol.19 , pp. 106-120
- Isaak, D.G.¹ Anderson, O.L.² Oda, H.³

26
- 0024940652
- O'Neill, B.; Bass, J. D.; Smyth, J. R.; Vaughan, M. T. J. Geophys. Res. 1989, 94, 17819-17824.
- (1989) J. Geophys. Res , vol.94 , pp. 17819-17824
- O'Neill, B.¹ Bass, J.D.² Smyth, J.R.³ Vaughan, M.T.⁴

27
- 0001271623
- Sawada, H. J. Solid State Chem. 1997, 132, 432-433.
- (1997) J. Solid State Chem , vol.132 , pp. 432-433
- Sawada, H.¹

28
- 0042075336
- Nitsan, U.; Shankland, T. J. Geophys. J. R. Astron. Soc. 1976, 45, 59-87.
- (1976) Geophys. J. R. Astron. Soc , vol.45 , pp. 59-87
- Nitsan, U.¹ Shankland, T.J.²

29
- 0032465237
- Hofmeister, A. M.; Schaal, R. B.; Campbell, K. M.; Berry, S. L.; Fagan, T. J. Am. Mineral. 1998, 83, 1293-1301.
- (1998) Am. Mineral , vol.83 , pp. 1293-1301
- Hofmeister, A.M.¹ Schaal, R.B.² Campbell, K.M.³ Berry, S.L.⁴ Fagan, T.J.⁵

30
- 0021366598
- Akizuki, M. Am. Mineral. 1984, 69, 328-338.
- (1984) Am. Mineral , vol.69 , pp. 328-338
- Akizuki, M.¹

31
- 0035164902
- Andrut, M.; Wildner, M. Am. Mineral. 2001, 86, 1219-1230.
- (2001) Am. Mineral , vol.86 , pp. 1219-1230
- Andrut, M.¹ Wildner, M.²

32
- 0035174433
- Wildner, M.; Andrut, M. Am. Mineral. 2001, 86, 1231-1251.
- (2001) Am. Mineral , vol.86 , pp. 1231-1251
- Wildner, M.¹ Andrut, M.²

33
- 0000533262
- Allen, F. M.; Buseck, P. R. Am. Mineral. 1988, 69, 568-584.
- (1988) Am. Mineral , vol.69 , pp. 568-584
- Allen, F.M.¹ Buseck, P.R.²

34
- 0000392656
- Rossman, G. R.; Aines, R. D. Am. Mineral. 1986, 71, 779-780.
- (1986) Am. Mineral , vol.71 , pp. 779-780
- Rossman, G.R.¹ Aines, R.D.²

35
- 0000014914
- Blanc, Y.; Maisonneuve, J. Bull. Soc. Fr. Mineral. Cristallogr. 1973, 96, 320-321.
- (1973) Bull. Soc. Fr. Mineral. Cristallogr , vol.96 , pp. 320-321
- Blanc, Y.¹ Maisonneuve, J.²

36
- 0019925638
- Takéuchi, Y.; Haga, N.; Umizu, S.; Sato, G. Z. Kristallogr. 1982, 158, 53-99.
- (1982) Z. Kristallogr , vol.158 , pp. 53-99
- Takéuchi, Y.¹ Haga, N.² Umizu, S.³ Sato, G.⁴

37
- 0024912307
- Kingman, K. J.; Downs, J. W. Am. Mineral. 1989, 74, 1307-1316.
- (1989) Am. Mineral , vol.74 , pp. 1307-1316
- Kingman, K.J.¹ Downs, J.W.²

38
- 0033918420
- Bosenick, A.; Dove, M. T.; Geiger, C. A. Phys. Chem. Miner. 2000, 27, 398-418.
- (2000) Phys. Chem. Miner , vol.27 , pp. 398-418
- Bosenick, A.¹ Dove, M.T.² Geiger, C.A.³

39
- 0038466221
- van Westrenen, W.; Allan, N. L.; Blundy, J. D.; Lavrentiev, M. Y.; Lucas, B. R.; Purton, J. A. Phys. Chem. Miner. 2003, 30, 217-229.
- (2003) Phys. Chem. Miner , vol.30 , pp. 217-229
- van Westrenen, W.¹ Allan, N.L.² Blundy, J.D.³ Lavrentiev, M.Y.⁴ Lucas, B.R.⁵ Purton, J.A.⁶

40
- 2442473278
- Vinograd, V. L.; Sluiter, M. H. F.; Winkler, B.; Putnis, A.; Halenius, U.; Gale, J. D.; Becker, U. Mineral. Mag. 2004, 68, 101-121.
- (2004) Mineral. Mag , vol.68 , pp. 101-121
- Vinograd, V.L.¹ Sluiter, M.H.F.² Winkler, B.³ Putnis, A.⁴ Halenius, U.⁵ Gale, J.D.⁶ Becker, U.⁷

41
- 0036118141
- Becker, U.; Pollok, K. Phys. Chem. Miner. 2002, 29, 52-64.
- (2002) Phys. Chem. Miner , vol.29 , pp. 52-64
- Becker, U.¹ Pollok, K.²

42
- 12144261573
- Sluiter, M. H. F.; Vinograd, V.; Kawazoe, Y. Phys. Rev. B 2004, 70, 184120.
- (2004) Phys. Rev. B , vol.70 , pp. 184120
- Sluiter, M.H.F.¹ Vinograd, V.² Kawazoe, Y.³

43
- 33749476284
- Freeman, C. L.; Allan, N. L.; van Westrenen, W. Phys. Rev. B2006, 74, 134203.
- (2006) Phys. Rev. B , vol.74 , pp. 134203
- Freeman, C.L.¹ Allan, N.L.² van Westrenen, W.³

44
- 0001591048
- Connolly, J. W. D.; Williams, A. R. Phys. Rev. B 1983, 27, 5169-5172.
- (1983) Phys. Rev. B , vol.27 , pp. 5169-5172
- Connolly, J.W.D.¹ Williams, A.R.²

45
- 0141788281
- Sluiter, M. H. F.; Kawazoe, Y. Phys. Rev. B 2003, 68, 085410.
- (2003) Phys. Rev. B , vol.68 , pp. 085410
- Sluiter, M.H.F.¹ Kawazoe, Y.²

46
- 0035505151
- Markovits, A.; Skalli, M. K.; Minot, C.; Pacchioni, G.; Lòpez, N.; Illas, F. J. Chem. Phys. 2001, 115, 8172-8177.
- (2001) J. Chem. Phys , vol.115 , pp. 8172-8177
- Markovits, A.¹ Skalli, M.K.² Minot, C.³ Pacchioni, G.⁴ Lòpez, N.⁵ Illas, F.⁶

47
- 4544291645
- de P. R. Moreira, I.; Dovesi, R. Int. J. Quantum Chem. 2002, 99, 805-823.
- (2002) Int. J. Quantum Chem , vol.99 , pp. 805-823
- de, P.R.¹ Moreira, I.² Dovesi, R.³

48
- 28044465060
- Corà, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. Struct. Bonding (Berlin, Ger.) 2004, 113, 171-232.
- (2004) Struct. Bonding (Berlin, Ger.) , vol.113 , pp. 171-232
- Corà, F.¹ Alfredsson, M.² Mallia, G.³ Middlemiss, D.S.⁴ Mackrodt, W.C.⁵ Dovesi, R.⁶ Orlando, R.⁷

49
- 1842459610
- Munoz, D.; Harrison, N. M.; Illas, F. Phys. Rev. B 2004, 69, 085115.
- (2004) Phys. Rev. B , vol.69 , pp. 085115
- Munoz, D.¹ Harrison, N.M.² Illas, F.³

50
- 0033867996
- Baranek, P.; Pinarello, G.; Pisani, C.; Dovesi, R. Phys. Chem. Chem. Phys. 2000, 2, 3893-3901.
- (2000) Phys. Chem. Chem. Phys , vol.2 , pp. 3893-3901
- Baranek, P.¹ Pinarello, G.² Pisani, C.³ Dovesi, R.⁴

51
- 33847162757
- Università di Torino: Torino
- Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Doll, K.; Harrison, N. M.; Civalleri, B.; Bush, I. J.; D'Arco, P.; Llunell, M. Crystal06 user's manual; Università di Torino: Torino, 2006.
- (2006) Crystal06 user's manual
- Dovesi, R.¹ Saunders, V.R.² Roetti, C.³ Orlando, R.⁴ Zicovich-Wilson, C.M.⁵ Pascale, F.⁶ Doll, K.⁷ Harrison, N.M.⁸ Civalleri, B.⁹ Bush, I.J.¹⁰ D'Arco, P.¹¹ Llunell, M.¹²

52
- 0000189651
- Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
- Becke, A.D.¹

53
- 0003838469
- Wiley-VCH Verlag GmbH: Weinheim
- Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH Verlag GmbH: Weinheim, 2000.
- (2000) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

54
- 8344242162
- Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C.; Orlando, R.; Saunders, V. R.; Dovesi, R. J. Comput. Chem. 2004, 25, 1873-1881.
- (2004) J. Comput. Chem , vol.25 , pp. 1873-1881
- Zicovich-Wilson, C.M.¹ Pascale, F.² Roetti, C.³ Orlando, R.⁴ Saunders, V.R.⁵ Dovesi, R.⁶

55
- 7544238743
- Prencipe, M.; Pascale, F.; Zicovich-Wilson, C. M.; Saunders, V. R.; Orlando, R.; Dovesi, R. Phys. Chem. Miner. 2004, 31, 559-564.
- (2004) Phys. Chem. Miner , vol.31 , pp. 559-564
- Prencipe, M.¹ Pascale, F.² Zicovich-Wilson, C.M.³ Saunders, V.R.⁴ Orlando, R.⁵ Dovesi, R.⁶

56
- 31544454400
- Orlando, R.; Pascale, F. J. T. F.; Ugliengo, P.; Zicovich-Wilson, C. M.; Dovesi, R. J. Phys. Chem. B 2006, 110, 692-701.
- (2006) J. Phys. Chem. B , vol.110 , pp. 692-701
- Orlando, R.¹ Pascale, F.J.T.F.² Ugliengo, P.³ Zicovich-Wilson, C.M.⁴ Dovesi, R.⁵

57
- 65249153485
- Dovesi, R.; Valenzano, L.; Pascale, F.; Zicovich-Wilson, C. M.; Orlando, R. J. Raman Spectrosc. 2008, 40, 416-418.
- (2008) J. Raman Spectrosc , vol.40 , pp. 416-418
- Dovesi, R.¹ Valenzano, L.² Pascale, F.³ Zicovich-Wilson, C.M.⁴ Orlando, R.⁵

58
- 68749084176
- submitted for publication
- Valenzano, L.; Ferrero, M.; Dovesi, R. Int. J. Quantum Chem., submitted for publication, 2009.
- (2009) Int. J. Quantum Chem
- Valenzano, L.¹ Ferrero, M.² Dovesi, R.³

59
- 0037089171
- de P. R. Moreira, I.; Illas, F.; Martin, R. L. Phys. Rev. B 2002, 65, 155102.
- (2002) Phys. Rev. B , vol.65 , pp. 155102
- de, P.R.¹ Moreira, I.² Illas, F.³ Martin, R.L.⁴

60
- 41549084284
- Patterson, C. H. Phys. Rev. B 2008, 77, 094523.
- (2008) Phys. Rev. B , vol.77 , pp. 094523
- Patterson, C.H.¹

61
- 68749111518
- Theoretical Chemistry Group website;, July 13, 2009
- Theoretical Chemistry Group website; www.theochem.unito.it/garnets, July 13, 2009.

62
- 0035370697
- Doll, K. Comput. Phys. Commun. 2001, 137, 74.
- (2001) Comput. Phys. Commun , vol.137 , pp. 74
- Doll, K.¹

63
- 0035281512
- Doll, K.; Harrison, N. M.; Saunders, V. R. Int. J. Quantum Chem.2001, 82, 1.
- (2001) Int. J. Quantum Chem , vol.82 , pp. 1
- Doll, K.¹ Harrison, N.M.² Saunders, V.R.³

64
- 0001027957
- Civalleri, B.; D'Arco, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Chem. Phys. Lett. 2001, 348, 131.
- (2001) Chem. Phys. Lett , vol.348 , pp. 131
- Civalleri, B.¹ D'Arco, P.² Orlando, R.³ Saunders, V.R.⁴ Dovesi, R.⁵

65
- 77958398767
- Broyden, C. G. J. Inst. Math. Appl. 1970, 6, 76-90.
- (1970) J. Inst. Math. Appl , vol.6 , pp. 76-90
- Broyden, C.G.¹

66
- 0014825610
- Fletcher, R. Comput. J. 1970, 13, 317-322.
- (1970) Comput. J , vol.13 , pp. 317-322
- Fletcher, R.¹

67
- 84966251980
- Goldfarb, D. Math. Comput. 1970, 24, 23-26.
- (1970) Math. Comput , vol.24 , pp. 23-26
- Goldfarb, D.¹

68
- 84968497764
- Shanno, D. F. Math. Comput. 1970, 24, 647-656.
- (1970) Math. Comput , vol.24 , pp. 647-656
- Shanno, D.F.¹

69
- 0006616679
- Huckenholz, H. G.; Knittel, D. Contrib. Mineral. Petrol. 1976, 56, 61-76.
- (1976) Contrib. Mineral. Petrol , vol.56 , pp. 61-76
- Huckenholz, H.G.¹ Knittel, D.²

70
- 68749091691
- From these parameters, the ones corresponding to the actual symmetry can be calculated. For example, the orthorhombic cell edges, ao, bo, and co, are related to the pseudocubic parameters apc and γ as follows: a o apc[2(1-cos γ]1/2, bo) apc[2(1, cos γ, 1/2 and co) cpc. Then, for L)10 ao) 17.18, bo) 17.21 and co) 12.162 Å
- o) 12.162 Å.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.