Abstract
A computational method, based on the quasiharmonic approximation, has been computer-coded to calculate the temperature dependence of elastic constants and structural features of crystals. The model is applied to calcite, CaCO3; an interatomic potential based on a C-O Morse function and Ca-O and O-O Borntype interactions, including a shell model for O, has been used. Equilibrations in the range 300–800 K reproduce the experimental unit-cell edges and bond lengths within 1%. The simulated thermal expansion coefficients are 22.3 (//c) and 2.6 (⊥ c), against 25.5 and-3.7×10−6K−1 experimental values, respectively. The thermal coefficients of elastic constants tend to be underestimated; for the bulk modulus, -2.3 against-3.7×10−4K−1 is obtained.
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References
Born M, Huang K (1954) Dynamical theory of crystal lattices. Clarendon Press, Oxford
Catti M (1985) Calculation of elastic constants by the method of crystal static deformation. Acta Crystallogr. A 41:494–500
Catti M, Pavese A, Price GD (1993) Thermodynamic properties of CaCO3 calcite and aragonite: a quasi-harmonic calculation. Phys Chem Minerals 19:472–479
Dandekar DP (1968) Variation in the elastic constants of calcite with temperature. J Appl Phys 39:3694–3699
Dove MT, Winkler B, Leslie M, Harris MJ, Salje EKH (1992) A new interatomic potential model for calcite: applications to lattice dynamics studies, phase transitions, and isotope fractionation. Am Mineral 77: 244–250
Garber JA, Granato AV (1975) Theory of the temperature dependence of second-order elastic constants in cubic materials. Phys Rev B 11:3990–3997
Hellwege KH, Lesch W, Plihal M, Schaack G (1970) ZweiPhononen-Absorptionsspektren und Dispersion der Schwingungszweige in Kristallen der Kalkspatstruktur. Z Phys 232:61–86
Markgraf SA, Reeder RJ (1985) High-temperature structure refinements of calcite and magnesite. Am Mineral 70:590–600
Parker SC, Price GD (1989) Computer modelling of phase transitions in minerals. Adv Solid State Chem 1:295–327
Pavese A, Catti M, Price GD, Jackson RA (1992) Interatomic potentials for CaCO3 polymorphs (calcite and aragonite), fitted to elastic and vibrational data. Phys Chem Minerals 19:80–87
Porto SPS, Giordmaine JA, Damen TC (1966) Depolarization of Raman scattering in calcite. Phys Rev 147:608–611
Rao KVK, Naidu SVN, Murthy KS (1968) Precision lattice parameters and thermal expansion of calcite. J Phys Chem Solids 29:245–248
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Pavese, A., Catti, M., Parker, S.C. et al. Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3 . Phys Chem Minerals 23, 89–93 (1996). https://doi.org/10.1007/BF00202303
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DOI: https://doi.org/10.1007/BF00202303