Molecular dynamics simulation of the rotational order-disorder phase transition in calcite

Journal of Physics Condensed Matter

Volumn 21, Issue 9, 2009, Pages

  Kawano, Jun ^a   Miyake, Akira ^a   Shimobayashi, Norimasa ^a   Kitamura, Masao ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO CALCULATIONS; ATOMIC SCALE; ELEVATED PRESSURES; FIRST ORDERS; HIGH PRESSURES; HIGH TEMPERATURES; HIGH-TEMPERATURE PHASE; HIGHER TEMPERATURES; INTERATOMIC POTENTIAL MODELS; LARGE AMPLITUDES; MOLECULAR-DYNAMICS SIMULATIONS; ORDER-DISORDER PHASE TRANSITIONS; ORDER-DISORDER TRANSITIONS; PHASE RELATIONS; PRESSURE RANGES; SECOND ORDERS; TWO-DIMENSIONAL;

CALCITE; CARBONATE MINERALS; DYNAMICS; INTERNET PROTOCOLS; MOLECULAR DYNAMICS; SODIUM COMPOUNDS;

PHASE TRANSITIONS;

EID: 65549130197     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/9/095406     Document Type: Article

References (21)

1. Bagdassarov N S and Slutskii A N 2003 Phase transformations in calcite from electrical impedance measurements Phase Transit. 76 1015-28
2. Catti M and Pavese A 1997 Quantum-mechanical and classical simulations of Mg-Ca carbonates Modelling of Minerals and Silicate Materials ed B Silvi and P D'Arco (Dordrecht: Kluwer-Academic) pp 113-56
3. Christy A G 1995 Isosymmetric structural phase transition: phenomenology and examples Acta Crystallogr. B 51 753-7
4. Dove M T, Hagen M E, Harris M J and Powell B M 1992 Anomalous inelastic neutron scattering from calcite J. Phys.: Condens. Matter 4 2761-74
5. Dove M T and Powell B M 1989 Neutron diffraction study of the tricritical orientational order/disorder phase transition in calcite at 1260 K Phys. Chem. Minerals 16 503-7
6. 3 Phys. Chem. Minerals 32 493-503 (Pubitemid 41693193)
7. Effenberger H, Mereiter K and Zemann J 1981 Crystal structure refinements of magnesite, calcite, rhodochrosite, siderite, smithsonite and dolomite, with discussion of some aspects of the stereochemistry of calcite type carbonates Z. Kristallogr. 156 233-43
8. Ferrario M, Lynden-Bell R M and McDonald I R 1994 Structural fluctuations and the order-disorder phase transition in calcite J. Phys.: Condens. Matter 6 1345-58
9. 3 Am. Mineral. 84 1632-40 (Pubitemid 30052332)
10. Herzberg G 1945 Infrared and Raman Spectra of Polyatomic Molecules (New York: Van Nostrand)
11. Kawamura K 1997 MXDTRICL Japan Chemical Program Exchange #77
12. 3 Phys. Chem. Minerals 28 586-90 (Pubitemid 32919284)
13. Markgraf S A and Reeder R J 1985 High-temperature structure refinements of calcite and magnesite Am. Mineral. 70 590-600
14. 2 pressure Neues Jahrbuch Mineralogie, Mönatshefte 7 309-15
15. Miyake A, Hasegawa H, Kawamura K and Kitamura M 1998 Symmetry and its change in a reciprocal space of a quartz crystal simulated by molecular dynamics Acta Crystallogr. A 54 330-7 (Pubitemid 128482479)
16. Redfern S A T, Salje E and Navrotsky A 1989 High-temperature enthalpy at the orientational order-disorder transition in calcite: implications for the calcite/aragonite phase equilibrium Contrib. Mineral. Petrol. 101 479-84
17. Salje E and Viswanathan K 1976 The phase diagram calcite-aragonite as derived from the crystallographic properties Contrib. Mineral. Petrol. 55 55-67
18. Saunders V R, Doves R, Roetti C, Caus M, Harrison N M, Orlando R and Zilcovich-Wilson C M 1999 CRYSTAL98 User's Manual (Torino: University of Torino)
19. Swainson I P, Dove M T and Harris M J 1998 The phase transitions in calcite and sodium nitrate Physica B 241 397-9
20. White W B 1974 The Infrared Spectra of Minerals (Mineralogical Society Monograph vol 4) ed V C Farmer (London: Mineralogical Society) pp 227-84 chapter 12
21. Wyckoff R W G 1963 Crystal Structures (New York: Wiley)