메뉴 건너뛰기




Volumn 71, Issue 4, 2007, Pages 974-983

Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM CARBONATE; EXPERIMENTAL MINERALOGY; MONTE CARLO ANALYSIS; NUMERICAL MODEL; THERMODYNAMIC PROPERTY;

EID: 33846562980     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2006.11.008     Document Type: Article
Times cited : (26)

References (42)
  • 1
    • 29844435335 scopus 로고    scopus 로고
    • The interaction of dolomite surfaces with metal impurities: a computer simulation study
    • Austen K., Wright K., Slater B., and Gale J.D. The interaction of dolomite surfaces with metal impurities: a computer simulation study. Phys. Chem. Chem. Phys. 7 (2005) 4150-4156
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 4150-4156
    • Austen, K.1    Wright, K.2    Slater, B.3    Gale, J.D.4
  • 2
    • 18144442475 scopus 로고    scopus 로고
    • Direct calculation of thermodynamic properties of the barite/celectite solid solution from molecular principles
    • Becker U., Fernandez-Gonzalez A., Prieto M., Harrison R., and Putnis A. Direct calculation of thermodynamic properties of the barite/celectite solid solution from molecular principles. Phys. Chem. Miner. 27 (2000) 291-300
    • (2000) Phys. Chem. Miner. , vol.27 , pp. 291-300
    • Becker, U.1    Fernandez-Gonzalez, A.2    Prieto, M.3    Harrison, R.4    Putnis, A.5
  • 3
    • 0033918420 scopus 로고    scopus 로고
    • Simulation studies on the pyrope-grossular solid solution
    • Bosenick A., Dove M.T., and Geiger C.A. Simulation studies on the pyrope-grossular solid solution. Phys. Chem. Miner. 27 (2000) 398-418
    • (2000) Phys. Chem. Miner. , vol.27 , pp. 398-418
    • Bosenick, A.1    Dove, M.T.2    Geiger, C.A.3
  • 4
    • 0023471498 scopus 로고
    • Theoretical analysis of cation ordering in binary rhombohedral carbonate systems
    • Burton B.P. Theoretical analysis of cation ordering in binary rhombohedral carbonate systems. American Mineral. 72 (1987) 329-336
    • (1987) American Mineral. , vol.72 , pp. 329-336
    • Burton, B.P.1
  • 5
    • 0021334257 scopus 로고
    • 3 in the tetrahedron approximation of the cluster variation method
    • 3 in the tetrahedron approximation of the cluster variation method. American Mineral. 69 (1984) 165-175
    • (1984) American Mineral. , vol.69 , pp. 165-175
    • Burton, B.P.1    Kikuchi, R.2
  • 7
    • 30744442094 scopus 로고    scopus 로고
    • First principles phase diagram calculations: the role of excess vibrational entropy
    • Burton B.P., and van de Walle A. First principles phase diagram calculations: the role of excess vibrational entropy. Chem. Geol. 225 (2006) 222-229
    • (2006) Chem. Geol. , vol.225 , pp. 222-229
    • Burton, B.P.1    van de Walle, A.2
  • 10
    • 0001591048 scopus 로고
    • Density-functional theory applied to phase transformations in transition-metall alloys
    • Connolly J.W.D., and Williams A.R. Density-functional theory applied to phase transformations in transition-metall alloys. Phys. Rev. B27 (1983) 5169-5172
    • (1983) Phys. Rev. , vol.B27 , pp. 5169-5172
    • Connolly, J.W.D.1    Williams, A.R.2
  • 11
    • 0028325594 scopus 로고
    • Ternary iron, magnesium, calcium carbonates: a thermodynamic model for dolomite as an ordered derivative of calcite-structure solutions
    • Davidson P.M. Ternary iron, magnesium, calcium carbonates: a thermodynamic model for dolomite as an ordered derivative of calcite-structure solutions. American Mineral. 79 (1994) 332-339
    • (1994) American Mineral. , vol.79 , pp. 332-339
    • Davidson, P.M.1
  • 13
    • 0002370179 scopus 로고    scopus 로고
    • Order/disorder phenomena in minerals: ordering phase transitions and solid solutions
    • Microscopic properties and processes in minerals. Wright K., and Catlow R. (Eds), Kluwer, Dordrecht
    • Dove M.T. Order/disorder phenomena in minerals: ordering phase transitions and solid solutions. In: Wright K., and Catlow R. (Eds). Microscopic properties and processes in minerals. NATO ASI Ser. C 543 (1999), Kluwer, Dordrecht 451-475
    • (1999) NATO ASI Ser. C , vol.543 , pp. 451-475
    • Dove, M.T.1
  • 14
    • 0005385318 scopus 로고    scopus 로고
    • Computer simulations of solid solutions
    • Solid Solutions in Silicate and Oxide Systems of Geological Importance. Geiger Ch. (Ed), Eötvös University Press, Budapest
    • Dove M.T. Computer simulations of solid solutions. In: Geiger Ch. (Ed). Solid Solutions in Silicate and Oxide Systems of Geological Importance. EMU Notes in Mineralogy 3 (2001), Eötvös University Press, Budapest 245-249
    • (2001) EMU Notes in Mineralogy , vol.3 , pp. 245-249
    • Dove, M.T.1
  • 15
    • 0001213542 scopus 로고
    • Neutron powder diffraction study of the tricritical orientational order-disorder phase transition in calcite at 1260 K
    • Dove M.T., and Powell B.M. Neutron powder diffraction study of the tricritical orientational order-disorder phase transition in calcite at 1260 K. Phys. Chem. Miner. 16 (1989) 503-507
    • (1989) Phys. Chem. Miner. , vol.16 , pp. 503-507
    • Dove, M.T.1    Powell, B.M.2
  • 17
    • 0000423797 scopus 로고
    • Chemical and elastic effects on isostructural phase diagrams: The e-G approach
    • Ferreira L.G., Mbaye A.A., and Zunger A. Chemical and elastic effects on isostructural phase diagrams: The e-G approach. Phys. Rev. B 37 (1988) 10547-10570
    • (1988) Phys. Rev. B , vol.37 , pp. 10547-10570
    • Ferreira, L.G.1    Mbaye, A.A.2    Zunger, A.3
  • 18
    • 0020913077 scopus 로고
    • Phase relations of rhombohedral carbonates
    • Reeder R.J. (Ed)
    • Goldsmith J.R. Phase relations of rhombohedral carbonates. In: Reeder R.J. (Ed). Reviews in Mineralogy 11 (1983) 49-76
    • (1983) Reviews in Mineralogy , vol.11 , pp. 49-76
    • Goldsmith, J.R.1
  • 19
    • 33748616559 scopus 로고    scopus 로고
    • GULP-a computer program for the symmetry adapted simulation of solids
    • Gale J.D. GULP-a computer program for the symmetry adapted simulation of solids. J. Chem. Soc.: Faraday Trans. 93 (1997) 629-637
    • (1997) J. Chem. Soc.: Faraday Trans. , vol.93 , pp. 629-637
    • Gale, J.D.1
  • 20
    • 0242341371 scopus 로고    scopus 로고
    • The general utility lattice program (GULP)
    • Gale J.D., and Rohl A.L. The general utility lattice program (GULP). Mol. Simulations 29 (2003) 291-341
    • (2003) Mol. Simulations , vol.29 , pp. 291-341
    • Gale, J.D.1    Rohl, A.L.2
  • 22
    • 12844286241 scopus 로고
    • Ab initio molecular dynamics for liquid metals
    • Kresse G., and Hafner J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B47 (1993) 558-561
    • (1993) Phys. Rev. , vol.B47 , pp. 558-561
    • Kresse, G.1    Hafner, J.2
  • 23
    • 33846583414 scopus 로고    scopus 로고
    • Kresse, G. (1994) Thesis, Technische Universität Wien 1993. Phys. Rev., B49, 14251
  • 24
    • 0030190741 scopus 로고    scopus 로고
    • Kresse, G., & Furthmüller, J. (1996). Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mat. Sci., 6, 15-50; Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev.,B54, 11169. cf. .
  • 26
    • 0031664220 scopus 로고    scopus 로고
    • Some consequences of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures
    • Myers E.R., Heine V., and Dove M.T. Some consequences of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures. Phys. Chem. Miner. 25 (1998) 457-464
    • (1998) Phys. Chem. Miner. , vol.25 , pp. 457-464
    • Myers, E.R.1    Heine, V.2    Dove, M.T.3
  • 27
    • 0002059837 scopus 로고
    • Models of crystalline solutions
    • Reeder R.J. (Ed), Mineralogical Society of America, Washington DC
    • Navrotsky A. Models of crystalline solutions. In: Reeder R.J. (Ed). Rewiews in Mineralogy Vol. 17 (1987), Mineralogical Society of America, Washington DC
    • (1987) Rewiews in Mineralogy , vol.17
    • Navrotsky, A.1
  • 28
    • 0023470275 scopus 로고
    • Enthalpies of formation of dolomite and of magnesian calcites
    • Navrotsky A., and Capobianco C. Enthalpies of formation of dolomite and of magnesian calcites. American Mineral. 72 (1987) 782-787
    • (1987) American Mineral. , vol.72 , pp. 782-787
    • Navrotsky, A.1    Capobianco, C.2
  • 31
    • 0033923146 scopus 로고    scopus 로고
    • Constraints on cation order in calcium-rich sedimentary dolomite
    • Reeder R.J. Constraints on cation order in calcium-rich sedimentary dolomite. Aquat. Geochem. 6 (2000) 213-226
    • (2000) Aquat. Geochem. , vol.6 , pp. 213-226
    • Reeder, R.J.1
  • 32
    • 0019898072 scopus 로고
    • The nature of ordering and ordering defects in dolomite
    • Reeder R.J., and Nakajima Y. The nature of ordering and ordering defects in dolomite. Phys. Chem. Miner. 8 (1982) 29-35
    • (1982) Phys. Chem. Miner. , vol.8 , pp. 29-35
    • Reeder, R.J.1    Nakajima, Y.2
  • 33
    • 0001566703 scopus 로고
    • Thermodynamics of non-electrolyte solutions, x-y-t relations in a binary system
    • Redlich O., and Kister A.T. Thermodynamics of non-electrolyte solutions, x-y-t relations in a binary system. Ind. Eng. Chem. 40 (1948) 341-345
    • (1948) Ind. Eng. Chem. , vol.40 , pp. 341-345
    • Redlich, O.1    Kister, A.T.2
  • 34
    • 0038205945 scopus 로고    scopus 로고
    • Evidence from surface phonons for the (2 × 1) reconstruction of the (10-14) surface of calcite from computer simulation
    • Rohl A.L., Wright K., and Gale J.D. Evidence from surface phonons for the (2 × 1) reconstruction of the (10-14) surface of calcite from computer simulation. American Mineral. 88 (2003) 921
    • (2003) American Mineral. , vol.88 , pp. 921
    • Rohl, A.L.1    Wright, K.2    Gale, J.D.3
  • 35
    • 48549112275 scopus 로고
    • Generalized cluster description of multicomponent systems
    • Sanchez J.M., Ducastelle F., and Gratias D. Generalized cluster description of multicomponent systems. Physica 128A (1984) 334-350
    • (1984) Physica , vol.128 A , pp. 334-350
    • Sanchez, J.M.1    Ducastelle, F.2    Gratias, D.3
  • 36
    • 0005375430 scopus 로고    scopus 로고
    • Configurational entropy of binary silicate solid solutions
    • Solid Solutions in Silicate and Oxide Systems of Geological Importance. Geiger Ch. (Ed), Eötvös University Press, Budapest
    • Vinograd V.L. Configurational entropy of binary silicate solid solutions. In: Geiger Ch. (Ed). Solid Solutions in Silicate and Oxide Systems of Geological Importance. EMU Notes in Mineralogy 3 (2001), Eötvös University Press, Budapest 303-346
    • (2001) EMU Notes in Mineralogy , vol.3 , pp. 303-346
    • Vinograd, V.L.1
  • 37
    • 0036670426 scopus 로고    scopus 로고
    • Thermodynamics of mixing and ordering in the diopside-jadeite system: II. A polynomial fit to the CVM results
    • Vinograd V.L. Thermodynamics of mixing and ordering in the diopside-jadeite system: II. A polynomial fit to the CVM results. Mineral. Mag. 66 (2002) 537-545
    • (2002) Mineral. Mag. , vol.66 , pp. 537-545
    • Vinograd, V.L.1
  • 38
    • 33750695120 scopus 로고    scopus 로고
    • 12, solid solution from lattice dynamics calculations and Monte Carlo simulations
    • 12, solid solution from lattice dynamics calculations and Monte Carlo simulations. American Mineral. 91 (2006) 1815-1830
    • (2006) American Mineral. , vol.91 , pp. 1815-1830
    • Vinograd, V.L.1    Sluiter, M.H.F.2
  • 39
    • 30744440881 scopus 로고    scopus 로고
    • Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions
    • Vinograd V.L., Winkler B., Putnis A., Gale J.D., and Sluiter M.H.F. Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions. Chem. Geol. 225 (2006) 304-313
    • (2006) Chem. Geol. , vol.225 , pp. 304-313
    • Vinograd, V.L.1    Winkler, B.2    Putnis, A.3    Gale, J.D.4    Sluiter, M.H.F.5
  • 41
    • 0020940310 scopus 로고
    • Microstructures in carbonates
    • Reeder R.J. (Ed)
    • Wenk H.-R., Barber D.J., and Reeder R.J. Microstructures in carbonates. In: Reeder R.J. (Ed). Reviews in Mineralogy Vol. 11 (1983) 301-367
    • (1983) Reviews in Mineralogy , vol.11 , pp. 301-367
    • Wenk, H.-R.1    Barber, D.J.2    Reeder, R.J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.